WorldWideScience

Sample records for charged polymer lattices

  1. Charge-carrier mobilities in disordered semiconducting polymers : effects of carrier density and electric field

    NARCIS (Netherlands)

    Meisel, K.D.; Pasveer, W.F.; Cottaar, J.; Tanase, C.; Coehoorn, R.; Bobbert, P.A.; Blom, P.W.M.; Leeuw, D.M. de; Michels, M.A.J.

    2006-01-01

    We model charge transport in disordered semiconducting polymers by hopping of charge carriers on a square lattice of sites with Gaussian on-site energy disorder, using Fermi-Dirac statistics. From numerically exact solutions of the Master equation, we study the dependence of the charge-carrier

  2. Annealed Scaling for a Charged Polymer

    International Nuclear Information System (INIS)

    Caravenna, F.; Hollander, F. den; Pétrélis, N.; Poisat, J.

    2016-01-01

    This paper studies an undirected polymer chain living on the one-dimensional integer lattice and carrying i.i.d. random charges. Each self-intersection of the polymer chain contributes to the interaction Hamiltonian an energy that is equal to the product of the charges of the two monomers that meet. The joint probability distribution for the polymer chain and the charges is given by the Gibbs distribution associated with the interaction Hamiltonian. The focus is on the annealed free energy per monomer in the limit as the length of the polymer chain tends to infinity. We derive a spectral representation for the free energy and use this to prove that there is a critical curve in the parameter plane of charge bias versus inverse temperature separating a ballistic phase from a subballistic phase. We show that the phase transition is first order. We prove large deviation principles for the laws of the empirical speed and the empirical charge, and derive a spectral representation for the associated rate functions. Interestingly, in both phases both rate functions exhibit flat pieces, which correspond to an inhomogeneous strategy for the polymer to realise a large deviation. The large deviation principles in turn lead to laws of large numbers and central limit theorems. We identify the scaling behaviour of the critical curve for small and for large charge bias. In addition, we identify the scaling behaviour of the free energy for small charge bias and small inverse temperature. Both are linked to an associated Sturm-Liouville eigenvalue problem. A key tool in our analysis is the Ray-Knight formula for the local times of the one-dimensional simple random walk. This formula is exploited to derive a closed form expression for the generating function of the annealed partition function, and for several related quantities. This expression in turn serves as the starting point for the derivation of the spectral representation for the free energy, and for the scaling theorems

  3. Annealed Scaling for a Charged Polymer

    Energy Technology Data Exchange (ETDEWEB)

    Caravenna, F., E-mail: francesco.caravenna@unimib.it [Università degli Studi di Milano-Bicocca, Dipartimento di Matematica e Applicazioni (Italy); Hollander, F. den, E-mail: denholla@math.leidenuniv.nl [Leiden University, Mathematical Institute (Netherlands); Pétrélis, N., E-mail: nicolas.petrelis@univ-nantes.fr [Université de Nantes, Laboratoire de Mathématiques Jean Leray UMR 6629 (France); Poisat, J., E-mail: poisat@ceremade.dauphine.fr [Université Paris-Dauphine, PSL Research University, CEREMADE, UMR 7534 (France)

    2016-03-15

    This paper studies an undirected polymer chain living on the one-dimensional integer lattice and carrying i.i.d. random charges. Each self-intersection of the polymer chain contributes to the interaction Hamiltonian an energy that is equal to the product of the charges of the two monomers that meet. The joint probability distribution for the polymer chain and the charges is given by the Gibbs distribution associated with the interaction Hamiltonian. The focus is on the annealed free energy per monomer in the limit as the length of the polymer chain tends to infinity. We derive a spectral representation for the free energy and use this to prove that there is a critical curve in the parameter plane of charge bias versus inverse temperature separating a ballistic phase from a subballistic phase. We show that the phase transition is first order. We prove large deviation principles for the laws of the empirical speed and the empirical charge, and derive a spectral representation for the associated rate functions. Interestingly, in both phases both rate functions exhibit flat pieces, which correspond to an inhomogeneous strategy for the polymer to realise a large deviation. The large deviation principles in turn lead to laws of large numbers and central limit theorems. We identify the scaling behaviour of the critical curve for small and for large charge bias. In addition, we identify the scaling behaviour of the free energy for small charge bias and small inverse temperature. Both are linked to an associated Sturm-Liouville eigenvalue problem. A key tool in our analysis is the Ray-Knight formula for the local times of the one-dimensional simple random walk. This formula is exploited to derive a closed form expression for the generating function of the annealed partition function, and for several related quantities. This expression in turn serves as the starting point for the derivation of the spectral representation for the free energy, and for the scaling theorems

  4. Charge-carrier mobilities in disordered semiconducting polymers: effects of carrier density and electric field [refereed

    NARCIS (Netherlands)

    Meisel, K.D.; Pasveer, W.F.; Cottaar, J.; Tanase, C.; Coehoorn, R.; Bobbert, P.A.; Blom, P.W.M.; Leeuw, de D.M.; Michels, M.A.J.

    2006-01-01

    We model charge transport in disordered semiconducting polymers by hopping of charge carriers on a square lattice of sites with Gaussian on-site energy disorder, using Fermi-Dirac statistics. From numerically exact solns. of the Master equation, we study the dependence of the charge-carrier mobility

  5. A general relationship between disorder, aggregation and charge transport in conjugated polymers

    KAUST Repository

    Noriega, Rodrigo; Rivnay, Jonathan; Vandewal, Koen; Koch, Felix P. V.; Stingelin, Natalie; Smith, Paul; Toney, Michael F.; Salleo, Alberto

    2013-01-01

    Conjugated polymer chains have many degrees of conformational freedom and interact weakly with each other, resulting in complex microstructures in the solid state. Understanding charge transport in such systems, which have amorphous and ordered phases exhibiting varying degrees of order, has proved difficult owing to the contribution of electronic processes at various length scales. The growing technological appeal of these semiconductors makes such fundamental knowledge extremely important for materials and process design. We propose a unified model of how charge carriers travel in conjugated polymer films. We show that in high-molecular-weight semiconducting polymers the limiting charge transport step is trapping caused by lattice disorder, and that short-range intermolecular aggregation is sufficient for efficient long-range charge transport. This generalization explains the seemingly contradicting high performance of recently reported, poorly ordered polymers and suggests molecular design strategies to further improve the performance of future generations of organic electronic materials. © 2013 Macmillan Publishers Limited. All rights reserved.

  6. A general relationship between disorder, aggregation and charge transport in conjugated polymers

    KAUST Repository

    Noriega, Rodrigo

    2013-08-04

    Conjugated polymer chains have many degrees of conformational freedom and interact weakly with each other, resulting in complex microstructures in the solid state. Understanding charge transport in such systems, which have amorphous and ordered phases exhibiting varying degrees of order, has proved difficult owing to the contribution of electronic processes at various length scales. The growing technological appeal of these semiconductors makes such fundamental knowledge extremely important for materials and process design. We propose a unified model of how charge carriers travel in conjugated polymer films. We show that in high-molecular-weight semiconducting polymers the limiting charge transport step is trapping caused by lattice disorder, and that short-range intermolecular aggregation is sufficient for efficient long-range charge transport. This generalization explains the seemingly contradicting high performance of recently reported, poorly ordered polymers and suggests molecular design strategies to further improve the performance of future generations of organic electronic materials. © 2013 Macmillan Publishers Limited. All rights reserved.

  7. Conformation and elasticity of a charged polymer chain bridging two nanoparticles

    International Nuclear Information System (INIS)

    Nowicki, W.; Nowicka, G.

    2013-01-01

    A complex composed of a charged flexible polymer chain irreversibly attached with its ends to surfaces of two nanoparticles was investigated using the Metropolis Monte Carlo method on a simple cubic lattice. The simulations were performed in the presence of explicit ions. The bridging chain and the nanoparticles bearing the same and the opposite sign charges were considered. Changes in the free energy of the complex upon its stretching or compression, together with the magnitude of the elastic force, were examined. The relative roles of energetic and entropic effects in determining the properties of the complex were identified. Also, the adsorption of charged monomers on the opposite-sign charged nanoparticles and its influence on the examined quantities was studied. Moreover, a simple semi-analytical approach to the thermodynamics of the polymer bridge was derived

  8. From lattice gases to polymers

    NARCIS (Netherlands)

    Frenkel, D.

    1990-01-01

    The modification of a technique that was developed to study time correlations in lattice-gas cellular automata to facilitate the numerical simulation of chain molecules is described. As an example, the calculation of the excess chemical potential of an ideal polymer in a dense colloidal

  9. Enhancement of polymer dye lasers by multifunctional photonic crystal lattice

    DEFF Research Database (Denmark)

    Christiansen, Mads Brøkner; Xiao, Sanshui; Mortensen, Asger

    2009-01-01

    The light output of dye doped hybrid polymer band-edge lasers is increased more than 100 times by using a rectangular lattice photonic crystal, which provides both feedback and couples more pump light into the laser.......The light output of dye doped hybrid polymer band-edge lasers is increased more than 100 times by using a rectangular lattice photonic crystal, which provides both feedback and couples more pump light into the laser....

  10. Statistical mechanics of directed models of polymers in the square lattice

    CERN Document Server

    Rensburg, J V

    2003-01-01

    Directed square lattice models of polymers and vesicles have received considerable attention in the recent mathematical and physical sciences literature. These are idealized geometric directed lattice models introduced to study phase behaviour in polymers, and include Dyck paths, partially directed paths, directed trees and directed vesicles models. Directed models are closely related to models studied in the combinatorics literature (and are often exactly solvable). They are also simplified versions of a number of statistical mechanics models, including the self-avoiding walk, lattice animals and lattice vesicles. The exchange of approaches and ideas between statistical mechanics and combinatorics have considerably advanced the description and understanding of directed lattice models, and this will be explored in this review. The combinatorial nature of directed lattice path models makes a study using generating function approaches most natural. In contrast, the statistical mechanics approach would introduce...

  11. Effect of Surface Hydration on Antifouling Properties of Mixed Charged Polymers.

    Science.gov (United States)

    Leng, Chuan; Huang, Hao; Zhang, Kexin; Hung, Hsiang-Chieh; Xu, Yao; Li, Yaoxin; Jiang, Shaoyi; Chen, Zhan

    2018-05-07

    Interfacial water structure on a polymer surface in water (or surface hydration) is related to the antifouling activity of the polymer. Zwitterionic polymer materials exhibit excellent antifouling activity due to their strong surface hydration. It was proposed to replace zwitterionic polymers using mixed charged polymers because it is much easier to prepare mixed charged polymer samples with much lower costs. In this study, using sum frequency generation (SFG) vibrational spectroscopy, we investigated interfacial water structures on mixed charged polymer surfaces in water, and how such structures change while exposing to salt solutions and protein solutions. The 1:1 mixed charged polymer exhibits excellent antifouling property while other mixed charged polymers with different ratios of the positive/negative charges do not. It was found that on the 1:1 mixed charged polymer surface, SFG water signal is dominated by the contribution of the strongly hydrogen bonded water molecules, indicating strong hydration of the polymer surface. The responses of the 1:1 mixed charged polymer surface to salt solutions are similar to those of zwitterionic polymers. Interestingly, exposure to high concentrations of salt solutions leads to stronger hydration of the 1:1 mixed charged polymer surface after replacing the salt solution with water. Protein molecules do not substantially perturb the interfacial water structure on the 1:1 mixed charged polymer surface and do not adsorb to the surface, showing that this mixed charged polymer is an excellent antifouling material.

  12. Statistical mechanics of directed models of polymers in the square lattice

    International Nuclear Information System (INIS)

    Rensburg, E J Janse van

    2003-01-01

    Directed square lattice models of polymers and vesicles have received considerable attention in the recent mathematical and physical sciences literature. These are idealized geometric directed lattice models introduced to study phase behaviour in polymers, and include Dyck paths, partially directed paths, directed trees and directed vesicles models. Directed models are closely related to models studied in the combinatorics literature (and are often exactly solvable). They are also simplified versions of a number of statistical mechanics models, including the self-avoiding walk, lattice animals and lattice vesicles. The exchange of approaches and ideas between statistical mechanics and combinatorics have considerably advanced the description and understanding of directed lattice models, and this will be explored in this review. The combinatorial nature of directed lattice path models makes a study using generating function approaches most natural. In contrast, the statistical mechanics approach would introduce partition functions and free energies, and then investigate these using the general framework of critical phenomena. Generating function and statistical mechanics approaches are closely related. For example, questions regarding the limiting free energy may be approached by considering the radius of convergence of a generating function, and the scaling properties of thermodynamic quantities are related to the asymptotic properties of the generating function. In this review the methods for obtaining generating functions and determining free energies in directed lattice path models of linear polymers is presented. These methods include decomposition methods leading to functional recursions, as well as the Temperley method (that is implemented by creating a combinatorial object, one slice at a time). A constant term formulation of the generating function will also be reviewed. The thermodynamic features and critical behaviour in models of directed paths may be

  13. Moving charged particles in lattice Boltzmann-based electrokinetics

    Science.gov (United States)

    Kuron, Michael; Rempfer, Georg; Schornbaum, Florian; Bauer, Martin; Godenschwager, Christian; Holm, Christian; de Graaf, Joost

    2016-12-01

    The motion of ionic solutes and charged particles under the influence of an electric field and the ensuing hydrodynamic flow of the underlying solvent is ubiquitous in aqueous colloidal suspensions. The physics of such systems is described by a coupled set of differential equations, along with boundary conditions, collectively referred to as the electrokinetic equations. Capuani et al. [J. Chem. Phys. 121, 973 (2004)] introduced a lattice-based method for solving this system of equations, which builds upon the lattice Boltzmann algorithm for the simulation of hydrodynamic flow and exploits computational locality. However, thus far, a description of how to incorporate moving boundary conditions into the Capuani scheme has been lacking. Moving boundary conditions are needed to simulate multiple arbitrarily moving colloids. In this paper, we detail how to introduce such a particle coupling scheme, based on an analogue to the moving boundary method for the pure lattice Boltzmann solver. The key ingredients in our method are mass and charge conservation for the solute species and a partial-volume smoothing of the solute fluxes to minimize discretization artifacts. We demonstrate our algorithm's effectiveness by simulating the electrophoresis of charged spheres in an external field; for a single sphere we compare to the equivalent electro-osmotic (co-moving) problem. Our method's efficiency and ease of implementation should prove beneficial to future simulations of the dynamics in a wide range of complex nanoscopic and colloidal systems that were previously inaccessible to lattice-based continuum algorithms.

  14. Influence of polymer charge on the shear yield stress of silica aggregated with adsorbed cationic polymers.

    Science.gov (United States)

    Zhou, Ying; Yu, Hai; Wanless, Erica J; Jameson, Graeme J; Franks, George V

    2009-08-15

    Flocs were produced by adding three cationic polymers (10% charge density, 3.0x10(5) g/mol molecular weight; 40% charge density, 1.1x10(5) g/mol molecular weight; and 100% charge density, 1.2x10(5) g/mol molecular weight) to 90 nm diameter silica particles. The shear yield stresses of the consolidated sediment beds from settled and centrifuged flocs were determined via the vane technique. The polymer charge density plays an important role in influencing the shear yield stresses of sediment beds. The shear yield stresses of sediment beds from flocs induced by the 10% charged polymer were observed to increase with an increase in polymer dose, initial solid concentration and background electrolyte concentration at all volume fractions. In comparison, polymer dose has a marginal effect on the shear yield stresses of sediment beds from flocs induced by the 40% and 100% charged polymers. The shear yield stresses of sediments from flocs induced by the 40% charged polymer are independent of salt concentration whereas the addition of salt decreases the shear yield stresses of sediments from flocs induced by the 100% charged polymer. When flocculated at the optimum dose for each polymer (12 mg/g silica for the 10% charged polymer at 0.03 M NaCl, 12 mg/g for 40% and 2 mg/g for 100%), shear yield stress increases as polymer charge increases. The effects observed are related to the flocculation mechanism (bridging, patch attraction or charge neutralisation) and the magnitude of the adhesive force. Comparison of shear and compressive yield stresses show that the network is only slightly weaker in shear than in compression. This is different than many other systems (mainly salt and pH coagulation) which have shear yield stress much less than compressive yield stress. The existing models relating the power law exponent of the volume fraction dependence of the shear yield stress to the network fractal structure are not satisfactory to predict all the experimental behaviour.

  15. Electrical conductivity and charge diffusion in thermal QCD from the lattice

    Energy Technology Data Exchange (ETDEWEB)

    Aarts, Gert; Allton, Chris [Department of Physics, College of Science, Swansea University Swansea SA2 8PP (United Kingdom); Amato, Alessandro [Department of Physics, College of Science, Swansea University Swansea SA2 8PP (United Kingdom); Department of Physics and Helsinki Institute of Physics P.O. Box 64, FI-00014 University of Helsinki (Finland); Giudice, Pietro [Universität Münster, Institut für Theoretische Physik Wilhelm-Klemm-Str. 9, D-48149 Münster (Germany); Hands, Simon [Department of Physics, College of Science, Swansea University Swansea SA2 8PP (United Kingdom); Skullerud, Jon-Ivar [Department of Mathematical Physics, National University of Ireland Maynooth Maynooth, Co Kildare (Ireland)

    2015-02-27

    We present a lattice QCD calculation of the charge diffusion coefficient, the electrical conductivity and various susceptibilities of conserved charges, for a range of temperatures below and above the deconfinement crossover. The calculations include the contributions from up, down and strange quarks. We find that the diffusion coefficient is of the order of 1/(2πT) and has a dip around the crossover temperature. Our results are obtained with lattice simulations containing 2+1 dynamical flavours on anisotropic lattices. The Maximum Entropy Method is used to construct spectral functions from correlators of the conserved vector current.

  16. Charge Generation Dynamics in Efficient All-Polymer Solar Cells: Influence of Polymer Packing and Morphology.

    Science.gov (United States)

    Gautam, Bhoj R; Lee, Changyeon; Younts, Robert; Lee, Wonho; Danilov, Evgeny; Kim, Bumjoon J; Gundogdu, Kenan

    2015-12-23

    All-polymer solar cells exhibit rapid progress in power conversion efficiency (PCE) from 2 to 7.7% over the past few years. While this improvement is primarily attributed to efficient charge transport and balanced mobility between the carriers, not much is known about the charge generation dynamics in these systems. Here we measured exciton relaxation and charge separation dynamics using ultrafast spectroscopy in polymer/polymer blends with different molecular packing and morphology. These measurements indicate that preferential face-on configuration with intermixed nanomorphology increases the charge generation efficiency. In fact, there is a direct quantitative correlation between the free charge population in the ultrafast time scales and the external quantum efficiency, suggesting not only the transport but also charge generation is key for the design of high performance all polymer solar cells.

  17. Delocalization Drives Free Charge Generation in Conjugated Polymer Films

    Energy Technology Data Exchange (ETDEWEB)

    Rumbles, Garry [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Reid, Obadiah G [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Pace, Natalie A [National Renewable Energy Laboratory (NREL), Golden, CO (United States)

    2018-02-19

    We demonstrate that the product of photoinduced electron transfer between a conjugated polymer host and a dilute molecular sensitizer is controlled by the structural state of the polymer. Ordered semicrystalline solids exhibit free charge generation, while disordered polymers in the melt phase do not. We use photoluminescence (PL) and time-resolved microwave conductivity (TRMC) measurements to sweep through polymer melt transitions in situ. Free charge generation measured by TRMC turns off upon melting, whereas PL quenching of the molecular sensitizers remains constant, implying unchanged electron transfer efficiency. The key difference is the intermolecular order of the polymer host in the solid state compared to the melt. We propose that this order-disorder transition modulates the localization length of the initial charge-transfer state, which controls the probability of free charge formation.

  18. Like-charge attraction and opposite-charge decomplexation between polymers and DNA molecules

    OpenAIRE

    Buyukdagli, Sahin

    2016-01-01

    We scrutinize the effect of polyvalent ions on polymer-DNA interactions. We extend a recently developed test charge theory to the case of a stiff polymer interacting with a DNA molecule in an electrolyte mixture. The theory accounts for one-loop level electrostatic correlation effects such as the ionic cloud deformation around the strongly charged DNA molecule as well as image-charge forces induced by the low DNA permittivity. Our model can reproduce and explain various characteristics of the...

  19. Monte Carlo simulations of lattice models for single polymer systems

    Science.gov (United States)

    Hsu, Hsiao-Ping

    2014-10-01

    Single linear polymer chains in dilute solutions under good solvent conditions are studied by Monte Carlo simulations with the pruned-enriched Rosenbluth method up to the chain length N ˜ O(10^4). Based on the standard simple cubic lattice model (SCLM) with fixed bond length and the bond fluctuation model (BFM) with bond lengths in a range between 2 and sqrt{10}, we investigate the conformations of polymer chains described by self-avoiding walks on the simple cubic lattice, and by random walks and non-reversible random walks in the absence of excluded volume interactions. In addition to flexible chains, we also extend our study to semiflexible chains for different stiffness controlled by a bending potential. The persistence lengths of chains extracted from the orientational correlations are estimated for all cases. We show that chains based on the BFM are more flexible than those based on the SCLM for a fixed bending energy. The microscopic differences between these two lattice models are discussed and the theoretical predictions of scaling laws given in the literature are checked and verified. Our simulations clarify that a different mapping ratio between the coarse-grained models and the atomistically realistic description of polymers is required in a coarse-graining approach due to the different crossovers to the asymptotic behavior.

  20. Monte Carlo simulations of lattice models for single polymer systems

    International Nuclear Information System (INIS)

    Hsu, Hsiao-Ping

    2014-01-01

    Single linear polymer chains in dilute solutions under good solvent conditions are studied by Monte Carlo simulations with the pruned-enriched Rosenbluth method up to the chain length N∼O(10 4 ). Based on the standard simple cubic lattice model (SCLM) with fixed bond length and the bond fluctuation model (BFM) with bond lengths in a range between 2 and √(10), we investigate the conformations of polymer chains described by self-avoiding walks on the simple cubic lattice, and by random walks and non-reversible random walks in the absence of excluded volume interactions. In addition to flexible chains, we also extend our study to semiflexible chains for different stiffness controlled by a bending potential. The persistence lengths of chains extracted from the orientational correlations are estimated for all cases. We show that chains based on the BFM are more flexible than those based on the SCLM for a fixed bending energy. The microscopic differences between these two lattice models are discussed and the theoretical predictions of scaling laws given in the literature are checked and verified. Our simulations clarify that a different mapping ratio between the coarse-grained models and the atomistically realistic description of polymers is required in a coarse-graining approach due to the different crossovers to the asymptotic behavior

  1. Tunable multi-wavelength polymer laser based on a triangular-lattice photonic crystal structure

    International Nuclear Information System (INIS)

    Huang, Wenbin; Pu, Donglin; Qiao, Wen; Wan, Wenqiang; Liu, Yanhua; Ye, Yan; Wu, Shaolong; Chen, Linsen

    2016-01-01

    A continuously tunable multi-wavelength polymer laser based on a triangular-lattice photonic crystal cavity is demonstrated. The triangular-lattice resonator was initially fabricated through multiple interference exposure and was then replicated into a low refractive index polymer via UV-nanoimprinting. The blend of a blue-emitting conjugated polymer and a red-emitting one was used as the gain medium. Three periods in the scalene triangular-lattice structure yield stable tri-wavelength laser emission (625.5 nm, 617.4 nm and 614.3 nm) in six different directions. A uniformly aligned liquid crystal (LC) layer was incorporated into the cavity as the top cladding layer. Upon heating, the orientation of LC molecules and thus the effective refractive index of the lasing mode changes which continuously shifts the lasing wavelength. A maximum tuning range of 12.2 nm was observed for the lasing mode at 625.5 nm. This tunable tri-wavelength polymer laser is simple constructed and cost-effective. It may find application in the fields of biosensors and photonic integrated circuits. (paper)

  2. Δ(1232) Axial Charge and Form Factors from Lattice QCD

    International Nuclear Information System (INIS)

    Alexandrou, Constantia; Gregory, Eric B.; Korzec, Tomasz; Koutsou, Giannis; Negele, John W.; Sato, Toru; Tsapalis, Antonios

    2011-01-01

    We present the first calculation on the Δ axial vector and pseudoscalar form factors using lattice QCD. Two Goldberger-Treiman relations are derived and examined. A combined chiral fit is performed to the nucleon axial charge, N to Δ axial transition coupling constant and Δ axial charge.

  3. Phase behaviour of charged colloidal sphere dispersions with added polymer chains

    International Nuclear Information System (INIS)

    Fortini, Andrea; Dijkstra, Marjolein; Tuinier, Remco

    2005-01-01

    We study the stability of mixtures of highly screened repulsive charged spheres and non-adsorbing ideal polymer chains in a common solvent using free volume theory. The effective interaction between charged colloids in an aqueous salt solution is described by a screened Coulomb pair potential, which supplements the pure hard-sphere interaction. The ideal polymer chains are treated as spheres that are excluded from the colloids by a hard-core interaction, whereas the interaction between two ideal chains is set to zero. In addition, we investigate the phase behaviour of charged colloid-polymer mixtures in computer simulations, using the two-body (Asakura-Oosawa pair potential) approximation to the effective one-component Hamiltonian of the charged colloids. Both our results obtained from simulations and from free volume theory show similar trends. We find that the screened Coulomb repulsion counteracts the effect of the effective polymer-mediated attraction. For mixtures of small polymers and relatively large charged colloidal spheres, the fluid-crystal transition shifts to significantly larger polymer concentrations with increasing range of the screened Coulomb repulsion. For relatively large polymers, the effect of the screened Coulomb repulsion is weaker. The resulting fluid-fluid binodal is only slightly shifted towards larger polymer concentrations upon increasing the range of the screened Coulomb repulsion. In conclusion, our results show that the miscibility of dispersions containing charged colloids and neutral non-adsorbing polymers increases upon increasing the range of the screened Coulomb repulsion, or upon lowering the salt concentration, especially when the polymers are small compared to the colloids

  4. Charge-discharge characteristics of nickel/zinc battery with polymer hydrogel electrolyte

    Energy Technology Data Exchange (ETDEWEB)

    Iwakura, Chiaki; Murakami, Hiroki; Nohara, Shinji; Furukawa, Naoji; Inoue, Hiroshi [Department of Applied Chemistry, Graduate School of Engineering, Osaka Prefecture University, 1-1 Gakuen-cho, Sakai, Osaka 599-8531 (Japan)

    2005-12-01

    A new nickel/zinc (Ni/Zn) battery was assembled by using polymer hydrogel electrolyte prepared from cross-linked potassium poly(acrylate) and KOH aqueous solution, and its charge-discharge characteristics were investigated. The experimental Ni/Zn cell with the polymer hydrogel electrolyte exhibited well-defined charge-discharge curves and remarkably improved charge-discharge cycle performance, compared to that with a KOH aqueous solution. Moreover, it was found that dendritic growth hardly occurred on the zinc electrode surface during charge-discharge cycles in the polymer hydrogel electrolyte. These results indicate that the polymer hydrogel electrolyte can successfully be used in Ni/Zn batteries as an electrolyte with excellent performance. (author)

  5. Charge-discharge characteristics of nickel/zinc battery with polymer hydrogel electrolyte

    Science.gov (United States)

    Iwakura, Chiaki; Murakami, Hiroki; Nohara, Shinji; Furukawa, Naoji; Inoue, Hiroshi

    A new nickel/zinc (Ni/Zn) battery was assembled by using polymer hydrogel electrolyte prepared from cross-linked potassium poly(acrylate) and KOH aqueous solution, and its charge-discharge characteristics were investigated. The experimental Ni/Zn cell with the polymer hydrogel electrolyte exhibited well-defined charge-discharge curves and remarkably improved charge-discharge cycle performance, compared to that with a KOH aqueous solution. Moreover, it was found that dendritic growth hardly occurred on the zinc electrode surface during charge-discharge cycles in the polymer hydrogel electrolyte. These results indicate that the polymer hydrogel electrolyte can successfully be used in Ni/Zn batteries as an electrolyte with excellent performance.

  6. Photoinduced partial charge transfer between conjugated polymer and fullerene in solutions

    International Nuclear Information System (INIS)

    Lin Hongzhen; Weng Yufeng; Huang Hongmin; He Qingguo; Zheng Min; Bai Fenglian

    2004-01-01

    Photoinduced charge transfer between a conjugated polymer and C 60 and the related processes were investigated in dilute solutions. The substantial fluorescence quenching is correlated with the efficient exciton diffusion within the polymer chains, according to which a sphere-of-action mechanism is proposed. An emissive exciplex was found formed between the conjugated polymer and fullerene in a nonpolar solvent, indicating the occurrence of a photoinduced partial charge transfer process. The low-energy sites in the polymer are believed to play a crucial role in the partial charge transfer. The asymmetry of the exciplex provides a method for evaluating the tendency of photoinduced charge separation between the donor and the acceptor. This method allows screening candidates for photovoltaic applications

  7. Lattice architecture effect on the cooperativity of spin transition coordination polymers

    Energy Technology Data Exchange (ETDEWEB)

    Chiruta, Daniel [Faculty of Electrical Engineering and Computer Science and Advanced Materials and Nanotechnology Laboratory (AMNOL), Ştefan cel Mare University, Suceava 720229 (Romania); GEMaC, Université de Versailles Saint-Quentin-en-Yvelines, CNRS-UVSQ (UMR 8635), 78035 Versailles Cedex (France); LISV, Université de Versailles Saint-Quentin-en-Yvelines, 78140 Velizy (France); Jureschi, Catalin-Maricel; Rotaru, Aurelian, E-mail: jorge.linares@uvsq.fr, E-mail: rotaru@eed.usv.ro [Faculty of Electrical Engineering and Computer Science and Advanced Materials and Nanotechnology Laboratory (AMNOL), Ştefan cel Mare University, Suceava 720229 (Romania); Linares, Jorge, E-mail: jorge.linares@uvsq.fr, E-mail: rotaru@eed.usv.ro [GEMaC, Université de Versailles Saint-Quentin-en-Yvelines, CNRS-UVSQ (UMR 8635), 78035 Versailles Cedex (France); Garcia, Yann [Institute of Condensed Matter and Nanosciences, Molecules, Solids and Reactivity (IMCN/MOST), Université Catholique de Louvain, Place L. Pasteur, 1, 1348 Louvain-la-Neuve (Belgium)

    2014-02-07

    We have investigated in the framework of the Ising-like model, by means of Monte Carlo Metropolis method with open boundary condition, the architecture effect on the cooperativity of spin transition coordination polymers. We have analyzed the influence of several physical parameters (size, pressure, and edge effects) on different lattice architectures which were in good agreement with reported experimental data. We show that the cooperativity of a spin crossover system, characterized by the same number of molecules and the same short- and long-range interaction parameters, is progressively enhanced when going from a 1D chain to a 1D ladder type lattice and to a 2D square lattice.

  8. Lattice models of directed and semiflexible polymers in anisotropic environment

    International Nuclear Information System (INIS)

    Haydukivska, K; Blavatska, V

    2015-01-01

    We study the conformational properties of polymers in presence of extended columnar defects of parallel orientation. Two classes of macromolecules are considered: the so-called partially directed polymers with preferred orientation along direction of the external stretching field and semiflexible polymers. We are working within the frames of lattice models: partially directed self-avoiding walks (PDSAWs) and biased self-avoiding walks (BSAWs). Our numerical analysis of PDSAWs reveals, that competition between the stretching field and anisotropy caused by presence of extended defects leads to existing of three characteristic length scales in the system. At each fixed concentration of disorder we found a transition point, where the influence of extended defects is exactly counterbalanced by the stretching field. Numerical simulations of BSAWs in anisotropic environment reveal an increase of polymer stiffness. In particular, the persistence length of semiflexible polymers increases in presence of disorder. (paper)

  9. Effects of electric field and charge distribution on nanoelectronic processes involving conducting polymers

    International Nuclear Information System (INIS)

    Ramos, Marta M.D.; Correia, Helena M.G.

    2006-01-01

    The injection of charge carriers in conducting polymer layers gives rise to local electric fields which should have serious implications on the charge transport through the polymer layer. The charge distribution and the related electric field inside the ensemble of polymer molecules, with different molecular arrangements at nanoscale, determine whether or not intra-molecular charge transport takes place and the preferential direction for charge hopping between neighbouring molecules. Consequently, these factors play a significant role in the competition between current flow, charge trapping and recombination in polymer-based electronic devices. By suitable Monte Carlo calculations, we simulated the continuous injection of electrons and holes into polymer layers with different microstructures and followed their transport through those polymer networks. Results of these simulations provided a detailed picture of charge and electric field distribution in the polymer layer and allowed us to assess the consequences for current transport and recombination efficiency as well as the distribution of recombination events within the polymer film. In the steady state we found an accumulation of electrons and holes near the collecting electrodes giving rise to an internal electric field which is greater than the external applied field close to the electrodes and lower than the one in the central region of the polymer layer. We also found that a strong variation of electric field inside the polymer layer leads to an increase of recombination events in regions inside the polymer layer where the values of the internal electric field are lower

  10. Lattice-Boltzmann simulation of the sedimentation of charged disks

    NARCIS (Netherlands)

    Capuani, F.; Pagonabarraga, I.; Frenkel, D.

    2006-01-01

    We report a series of lattice-Boltzmann simulations of the sedimentation velocity of charged disks. In these simulations, we explicitly account for the hydrodynamic and electrostatic forces on disks and on their electrical double layer. By comparing our results with those for spheres with equal

  11. Annealed scaling for a charged polymer in dimensions two and higher

    Science.gov (United States)

    Berger, Q.; den Hollander, F.; Poisat, J.

    2018-02-01

    This paper considers an undirected polymer chain on {Z}d , d ≥slant 2 , with i.i.d. random charges attached to its constituent monomers. Each self-intersection of the polymer chain contributes an energy to the interaction Hamiltonian that is equal to the product of the charges of the two monomers that meet. The joint probability distribution for the polymer chain and the charges is given by the Gibbs distribution associated with the interaction Hamiltonian. The object of interest is the annealed free energy per monomer in the limit as the length n of the polymer chain tends to infinity. We show that there is a critical curve in the parameter plane spanned by the charge bias and the inverse temperature separating an extended phase from a collapsed phase. We derive the scaling of the critical curve for small and for large charge bias and the scaling of the annealed free energy for small inverse temperature. We argue that in the collapsed phase the polymer chain is subdiffusive, namely, on scale \

  12. Effect of backbone structure on charge transport along isolated conjugated polymer chains

    International Nuclear Information System (INIS)

    Siebbeles, Laurens D.A.; Grozema, Ferdinand C.; Haas, Matthijs P. de; Warman, John M.

    2005-01-01

    Fast charge transport in conjugated polymers is essential for their application in opto-electronic devices. In the present paper, measurements and theoretical modeling of the mobility of excess charges along isolated chains of conjugated polymers in dilute solution are presented. Charge carriers were produced by irradiation of the polymer solution with 3-MeV electrons from a Van de Graaff accelerator. The mobilities of the charges along the polymer chains were obtained from time-resolved microwave conductivity measurements. The mobilities are strongly dependent on the chemical nature of the polymer backbone. Comparison of the experimental data with results from ab initio quantum mechanical calculations shows that the measured mobilities are strongly limited by torsional disorder, chemical defects and chain ends. Improvement of the structure of polymer backbones is therefore expected to significantly enhance the performance of these materials in 'plastic electronics'

  13. The exact solution of a three-dimensional lattice polymer confined in a slab with sticky walls

    Energy Technology Data Exchange (ETDEWEB)

    Brak, R; Iliev, G K; Owczarek, A L [Department of Mathematics and Statistics, University of Melbourne, Parkville, Vic 3010 (Australia); Whittington, S G [Department of Chemistry, University of Toronto, Toronto M5S 3H6 (Canada)

    2010-04-02

    We present the exact solution of a three-dimensional lattice model of a polymer confined between two sticky walls, that is within a slab. We demonstrate that the model behaves in a similar way to its two-dimensional analogues and agrees with Monte Carlo evidence based upon simulations of self-avoiding walks in slabs. The model on which we focus is a variant of the partially directed walk model on the cubic lattice. We consider both the phase diagram of relatively long polymers in a macroscopic slab and the effective force of the polymer on the walls of the slab.

  14. Topological charge in non-abelian lattice gauge theory

    International Nuclear Information System (INIS)

    Lisboa, P.

    1983-01-01

    We report on a numerical calculation of topological charge densities in non-abelian gauge theory with gauge groups SU(2) and SU(3). The group manifold is represented by a discrete subset thereof which lies outside its finite subgroups. The results shed light on the usefulness of these representations in Monte Carlo evaluations of non-abelian lattice gauge theory. (orig.)

  15. Topological charge and cooling scales in pure SU(2) lattice gauge theory

    OpenAIRE

    Berg, Bernd A.; Clarke, David A.

    2018-01-01

    Using Monte Carlo simulations with overrelaxation, we have equilibrated lattices up to β=2.928, size 604, for pure SU(2) lattice gauge theory with the Wilson action. We calculate topological charges with the standard cooling method and find that they become more reliable with increasing β values and lattice sizes. Continuum limit estimates of the topological susceptibility χ are obtained of which we favor χ1/4/Tc=0.643(12), where Tc is the SU(2) deconfinement temperature. Differences between ...

  16. Anharmonicity of lattice vibrations induced by charged nickel additions in A sup 2 B sup 6 semiconductors

    CERN Document Server

    Sokolov, V I; Shirokov, E A; Kislov, A N

    2002-01-01

    Paper presents the results of investigations into lattice vibrations induced by nickel impurities charged negatively as to the lattice in ZnSe:Ni, ZnO:Ni, ZnS:Ni, CdS:Ni semiconductors. To investigate into vibrations one applies a sensitive technique of field exciton-oscillation spectroscopy. One observes experimentally oscillating reiterations of the impurity exciton head line including the intensive peaks of combined repetitions up to the 8-th order. The experimental results are discussed on the basis of the model estimations of oscillations of a lattice with a charged impurity centre, as well as, on the ground of calculations for oscillations of monoatomic chain with high anharmonicity. Charged impurity centres are shown to induce new oscillations of lattice - impurity anharmonic modes

  17. Lattice cluster theory for dense, thin polymer films.

    Science.gov (United States)

    Freed, Karl F

    2015-04-07

    While the application of the lattice cluster theory (LCT) to study the miscibility of polymer blends has greatly expanded our understanding of the monomer scale molecular details influencing miscibility, the corresponding theory for inhomogeneous systems has not yet emerged because of considerable technical difficulties and much greater complexity. Here, we present a general formulation enabling the extension of the LCT to describe the thermodynamic properties of dense, thin polymer films using a high dimension, high temperature expansion. Whereas the leading order of the LCT for bulk polymer systems is essentially simple Flory-Huggins theory, the highly non-trivial leading order inhomogeneous LCT (ILCT) for a film with L layers already involves the numerical solution of 3(L - 1) coupled, highly nonlinear equations for the various density profiles in the film. The new theory incorporates the essential "transport" constraints of Helfand and focuses on the strict imposition of excluded volume constraints, appropriate to dense polymer systems, rather than the maintenance of chain connectivity as appropriate for lower densities and as implemented in self-consistent theories of polymer adsorption at interfaces. The ILCT is illustrated by presenting examples of the computed profiles of the density, the parallel and perpendicular bonds, and the chain ends for free standing and supported films as a function of average film density, chain length, temperature, interaction with support, and chain stiffness. The results generally agree with expected general trends.

  18. Lattice cluster theory for dense, thin polymer films

    International Nuclear Information System (INIS)

    Freed, Karl F.

    2015-01-01

    While the application of the lattice cluster theory (LCT) to study the miscibility of polymer blends has greatly expanded our understanding of the monomer scale molecular details influencing miscibility, the corresponding theory for inhomogeneous systems has not yet emerged because of considerable technical difficulties and much greater complexity. Here, we present a general formulation enabling the extension of the LCT to describe the thermodynamic properties of dense, thin polymer films using a high dimension, high temperature expansion. Whereas the leading order of the LCT for bulk polymer systems is essentially simple Flory-Huggins theory, the highly non-trivial leading order inhomogeneous LCT (ILCT) for a film with L layers already involves the numerical solution of 3(L − 1) coupled, highly nonlinear equations for the various density profiles in the film. The new theory incorporates the essential “transport” constraints of Helfand and focuses on the strict imposition of excluded volume constraints, appropriate to dense polymer systems, rather than the maintenance of chain connectivity as appropriate for lower densities and as implemented in self-consistent theories of polymer adsorption at interfaces. The ILCT is illustrated by presenting examples of the computed profiles of the density, the parallel and perpendicular bonds, and the chain ends for free standing and supported films as a function of average film density, chain length, temperature, interaction with support, and chain stiffness. The results generally agree with expected general trends

  19. Method of improving heterogeneous oil reservoir polymer flooding effect by positively-charged gel profile control

    Science.gov (United States)

    Zhao, Ling; Xia, Huifen

    2018-01-01

    The project of polymer flooding has achieved great success in Daqing oilfield, and the main oil reservoir recovery can be improved by more than 15%. But, for some strong oil reservoir heterogeneity carrying out polymer flooding, polymer solution will be inefficient and invalid loop problem in the high permeability layer, then cause the larger polymer volume, and a significant reduction in the polymer flooding efficiency. Aiming at this problem, it is studied the method that improves heterogeneous oil reservoir polymer flooding effect by positively-charged gel profile control. The research results show that the polymer physical and chemical reaction of positively-charged gel with the residual polymer in high permeability layer can generate three-dimensional network of polymer, plugging high permeable layer, and increase injection pressure gradient, then improve the effect of polymer flooding development. Under the condition of the same dosage, positively-charged gel profile control can improve the polymer flooding recovery factor by 2.3∼3.8 percentage points. Under the condition of the same polymer flooding recovery factor increase value, after positively-charged gel profile control, it can reduce the polymer volume by 50 %. Applying mechanism of positively-charged gel profile control technology is feasible, cost savings, simple construction, and no environmental pollution, therefore has good application prospect.

  20. Numerical simulation of a lattice polymer model at its integrable point

    International Nuclear Information System (INIS)

    Bedini, A; Owczarek, A L; Prellberg, T

    2013-01-01

    We revisit an integrable lattice model of polymer collapse using numerical simulations. This model was first studied by Blöte and Nienhuis (1989 J. Phys. A: Math. Gen. 22 1415) and it describes polymers with some attraction, providing thus a model for the polymer collapse transition. At a particular set of Boltzmann weights the model is integrable and the exponents ν = 12/23 ≈ 0.522 and γ = 53/46 ≈ 1.152 have been computed via identification of the scaling dimensions x t = 1/12 and x h = −5/48. We directly investigate the polymer scaling exponents via Monte Carlo simulations using the pruned-enriched Rosenbluth method algorithm. By simulating this polymer model for walks up to length 4096 we find ν = 0.576(6) and γ = 1.045(5), which are clearly different from the predicted values. Our estimate for the exponent ν is compatible with the known θ-point value of 4/7 and in agreement with very recent numerical evaluation by Foster and Pinettes (2012 J. Phys. A: Math. Theor. 45 505003). (paper)

  1. Generalized polymer effective charge measurement by capillary isotachophoresis.

    Science.gov (United States)

    Chamieh, Joseph; Koval, Dušan; Besson, Adeline; Kašička, Václav; Cottet, Hervé

    2014-11-28

    In this work, we have generalized the use of capillary isotachophoresis as a universal method for determination of effective charge of anionic and cationic (co)polymers on ordinary capillary electrophoresis instruments. This method is applicable to a broad range of strong or weak polyelectrolytes with good repeatability. Experimental parameters (components and concentrations of leading and terminating electrolytes, capillary diameters, constant electric current intensity) were optimized for implementation in 100 μm i.d. capillaries for both polyanions and polycations. Determined values of polymer effective charge were in a very good agreement with those obtained by capillary electrophoresis with indirect UV detection. Uncertainty of the effective charge measurement using isotachophoresis was addressed and estimated to be ∼5-10% for solutes with mobilities in the 20-50 × 10(-9)m(2)V(-1)s(-1) range. Copyright © 2014 Elsevier B.V. All rights reserved.

  2. Lattice cluster theory for polymer melts with specific interactions

    International Nuclear Information System (INIS)

    Xu, Wen-Sheng; Freed, Karl F.

    2014-01-01

    Despite the long-recognized fact that chemical structure and specific interactions greatly influence the thermodynamic properties of polymer systems, a predictive molecular theory that enables systematically addressing the role of chemical structure and specific interactions has been slow to develop even for polymer melts. While the lattice cluster theory (LCT) provides a powerful vehicle for understanding the influence of various molecular factors, such as monomer structure, on the thermodynamic properties of polymer melts and blends, the application of the LCT has heretofore been limited to the use of the simplest polymer model in which all united atom groups within the monomers of a species interact with a common monomer averaged van der Waals energy. Thus, the description of a compressible polymer melt involves a single van der Waals energy. As a first step towards developing more realistic descriptions to aid in the analysis of experimental data and the design of new materials, the LCT is extended here to treat models of polymer melts in which the backbone and side groups have different interaction strengths, so three energy parameters are present, namely, backbone-backbone, side group-side group, and backbone-side group interaction energies. Because of the great algebraic complexity of this extension, we retain maximal simplicity within this class of models by further specializing this initial study to models of polymer melts comprising chains with poly(n-α-olefin) structures where only the end segments on the side chains may have different, specific van der Waals interaction energies with the other united atom groups. An analytical expression for the LCT Helmholtz free energy is derived for the new model. Illustrative calculations are presented to demonstrate the degree to which the thermodynamic properties of polymer melts can be controlled by specific interactions

  3. Neutron Electric Dipole Moment and Tensor Charges from Lattice QCD.

    Science.gov (United States)

    Bhattacharya, Tanmoy; Cirigliano, Vincenzo; Gupta, Rajan; Lin, Huey-Wen; Yoon, Boram

    2015-11-20

    We present lattice QCD results on the neutron tensor charges including, for the first time, a simultaneous extrapolation in the lattice spacing, volume, and light quark masses to the physical point in the continuum limit. We find that the "disconnected" contribution is smaller than the statistical error in the "connected" contribution. Our estimates in the modified minimal subtraction scheme at 2 GeV, including all systematics, are g_{T}^{d-u}=1.020(76), g_{T}^{d}=0.774(66), g_{T}^{u}=-0.233(28), and g_{T}^{s}=0.008(9). The flavor diagonal charges determine the size of the neutron electric dipole moment (EDM) induced by quark EDMs that are generated in many new scenarios of CP violation beyond the standard model. We use our results to derive model-independent bounds on the EDMs of light quarks and update the EDM phenomenology in split supersymmetry with gaugino mass unification, finding a stringent upper bound of d_{n}<4×10^{-28} e cm for the neutron EDM in this scenario.

  4. Fractal dimension of the topological charge density distribution in SU(2) lattice gluodynamics

    International Nuclear Information System (INIS)

    Buividovich, P.V.; Kalaydzhyan, T.; Polikarpov, M.I.

    2011-11-01

    We study the effect of cooling on the spatial distribution of the topological charge density in quenched SU(2) lattice gauge theory with overlap fermions. We show that as the gauge field configurations are cooled, the Hausdorff dimension of regions where the topological charge is localized gradually changes from d=2/3 towards the total space dimension. Hence the cooling procedure destroys some of the essential properties of the topological charge distribution. (orig.)

  5. Fractal dimension of the topological charge density distribution in SU(2) lattice gluodynamics

    Energy Technology Data Exchange (ETDEWEB)

    Buividovich, P.V. [Joint Institute for Nuclear Research, Dubna (Russian Federation); Institute for Theoretical and Experimental Physics ITEP, Moscow (Russian Federation); Kalaydzhyan, T. [Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany); Institute for Theoretical and Experimental Physics ITEP, Moscow (Russian Federation); Polikarpov, M.I. [Institute for Theoretical and Experimental Physics ITEP, Moscow (Russian Federation)

    2011-11-15

    We study the effect of cooling on the spatial distribution of the topological charge density in quenched SU(2) lattice gauge theory with overlap fermions. We show that as the gauge field configurations are cooled, the Hausdorff dimension of regions where the topological charge is localized gradually changes from d=2/3 towards the total space dimension. Hence the cooling procedure destroys some of the essential properties of the topological charge distribution. (orig.)

  6. Entropic lattice Boltzmann model for charged leaky dielectric multiphase fluids in electrified jets.

    Science.gov (United States)

    Lauricella, Marco; Melchionna, Simone; Montessori, Andrea; Pisignano, Dario; Pontrelli, Giuseppe; Succi, Sauro

    2018-03-01

    We present a lattice Boltzmann model for charged leaky dielectric multiphase fluids in the context of electrified jet simulations, which are of interest for a number of production technologies including electrospinning. The role of nonlinear rheology on the dynamics of electrified jets is considered by exploiting the Carreau model for pseudoplastic fluids. We report exploratory simulations of charged droplets at rest and under a constant electric field, and we provide results for charged jet formation under electrospinning conditions.

  7. Electric Charge Accumulation in Polar and Non-Polar Polymers under Electron Beam Irradiation

    Science.gov (United States)

    Nagasawa, Kenichiro; Honjoh, Masato; Takada, Tatsuo; Miyake, Hiroaki; Tanaka, Yasuhiro

    The electric charge accumulation under an electron beam irradiation (40 keV and 60 keV) was measured by using the pressure wave propagation (PWP) method in the dielectric insulation materials, such as polar polymeric films (polycarbonate (PC), polyethylene-naphthalate (PEN), polyimide (PI), and polyethylene-terephthalate (PET)) and non-polar polymeric films (polystyrene (PS), polypropylene (PP), polyethylene (PE) and polytetrafluoroethylene (PTFE)). The PE and PTFE (non-polar polymers) showed the properties of large amount of electric charge accumulation over 50 C/m3 and long saturation time over 80 minutes. The PP and PS (non-polar polymer) showed the properties of middle amount of charge accumulation about 20 C/m3 and middle saturation time about 1 to 20 minutes. The PC, PEN, PI and PET (polar polymers) showed the properties of small amount of charge accumulation about 5 to 20 C/m3 and within short saturation time about 1.0 minutes. This paper summarizes the relationship between the properties of charge accumulation and chemical structural formula, and compares between the electro static potential distribution with negative charged polymer and its chemical structural formula.

  8. Electric charge accumulation in polar and non-polar polymers under electron beam irradiation

    International Nuclear Information System (INIS)

    Nagasawa, Kenichiro; Honjoh, Masato; Takada, Tatsuo; Miyake, Hiroaki; Tanaka, Yasuhiro

    2010-01-01

    The electric charge accumulation under an electron beam irradiation (40 keV and 60 keV) was measured by using the pressure wave propagation (PWP) method in the dielectric insulation materials, such as polar polymeric films (polycarbonate (PC), polyethylene-naphthalate (PEN), polyimide (PI), and polyethylene-terephthalate (PET)) and non-polar polymeric films (polystyrene (PS), polypropylene (PP), polyethylene (PE) and polytetrafluoroethylene (PTFE)). The PE and PTFE (non-polar polymers) showed the properties of large amount of electric charge accumulation over 50 C/m 3 and long saturation time over 80 minutes. The PP and PS (non-polar polymer) showed the properties of middle amount of charge accumulation about 20 C/m 3 and middle saturation time about 1 to 20 minutes. The PC, PEN, PI and PET (polar polymers) showed the properties of small amount of charge accumulation about 5 to 20 C/m 3 and within short saturation time about 1.0 minutes. This paper summarizes the relationship between the properties of charge accumulation and chemical structural formula, and compares between the electro static potential distribution with negative charged polymer and its chemical structural formula. (author)

  9. The Role of Polymer Fractionation in Energetic Losses and Charge Carrier Lifetimes of Polymer: Fullerene Solar Cells

    KAUST Repository

    Baran, Derya

    2015-08-10

    Non-radiative recombination reduces the open-circuit voltage relative to its theoretical limit and leads to reduced luminescence emission at a given excitation. Therefore it is possible to correlate changes in luminescence emission with changes in open-circuit voltage and in the charge carrier lifetime. Here we use luminescence studies combined with transient photovoltage and differential charging analyses to study the effect of polymer fractionation in indacenoedithiophene-co-benzothiadiazole (IDTBT):fullerene solar cells. In this system, polymer fractionation increases electroluminescence and reduces non-radiative recombination. High molecular weight and fractionated IDTBT polymers exhibit higher carrier lifetime-mobility product compared to their non-fractionated analogues, resulting in improved solar cell performance.

  10. The Role of Polymer Fractionation in Energetic Losses and Charge Carrier Lifetimes of Polymer: Fullerene Solar Cells

    KAUST Repository

    Baran, Derya; Vezie, Michelle S; Gasparini, Nicola; Deledalle, Florent; Yao, Jizhong; Schroeder, Bob C.; Bronstein, Hugo; Ameri, Tayebeh; Kirchartz, Thomas; McCulloch, Iain; Nelson, Jenny; Brabec, Christoph J

    2015-01-01

    Non-radiative recombination reduces the open-circuit voltage relative to its theoretical limit and leads to reduced luminescence emission at a given excitation. Therefore it is possible to correlate changes in luminescence emission with changes in open-circuit voltage and in the charge carrier lifetime. Here we use luminescence studies combined with transient photovoltage and differential charging analyses to study the effect of polymer fractionation in indacenoedithiophene-co-benzothiadiazole (IDTBT):fullerene solar cells. In this system, polymer fractionation increases electroluminescence and reduces non-radiative recombination. High molecular weight and fractionated IDTBT polymers exhibit higher carrier lifetime-mobility product compared to their non-fractionated analogues, resulting in improved solar cell performance.

  11. Comparison of different lattice definitions of the topological charge

    International Nuclear Information System (INIS)

    Cichy, Krzysztof; Ottnad, Konstantin; Bonn Univ.; Bonn Univ.; Urbach, Carsten; Zimmermann, Falk; Bonn Univ.; Wenger, Urs

    2014-11-01

    We present a comparison of different definitions of the topological charge on the lattice, using a small-volume ensemble with 2 flavours of dynamical twisted mass fermions. The investigated definitions are: index of the overlap Dirac operator, spectral projectors, spectral flow of the Hermitian Wilson-Dirac operator and field theoretic with different kinds of smoothing of gauge fields (HYP and APE smearings, gradient flow, cooling). We also show some results on the topological susceptibility.

  12. The effect of polymer charge density and charge distribution on the formation of multilayers

    CERN Document Server

    Voigt, U; Tauer, K; Hahn, M; Jäger, W; Klitzing, K V

    2003-01-01

    Polyelectrolyte multilayers which are built up by alternating adsorption of polyanions and polycations from aqueous solutions at a solid interface are investigated by reflectometry and ellipsometry. Below a degree of charge of about 70% the adsorption stops after a certain number of dipping cycles and no multilayer formation occurs. This indicates an electrostatically driven adsorption process. Below a charge density of 70% an adsorption can take place if the charged segments are combined as a block of the polymer.

  13. Dilute-solution Structure of Charged Arborescent Graft Polymer

    International Nuclear Information System (INIS)

    Yun, Seok; Briber, R.M.; Kee, R. Andrew; Gauthier, Mario

    2006-01-01

    The solutions of charged G1 arborescent polystyrene-graft-poly(2-vinylpyridine) copolymers in methanol-d4 and D 2 O were investigated over a dilute concentration range φ = 0.005-0.05 (φ: mass fraction) using small-angle neutron scattering (SANS). Upon addition of acid (HCl) arborescent graft polymers became charged and a peak appeared in SANS data. The interparticle distance (d exp ) calculated from a peak position corresponded to the expected value (d uni ) for a uniform particle distribution. This indicates the formation of liquid-like ordering due to long-range Coulombic repulsions. The smaller dielectric constant of methanol-d4 resulted in long-range electrostatic repulsions persisting to lower polymer concentration than in D 2 O. The slow mode scattering was observed by dynamic light scattering measurements for the same polymer solutions, indicating the presence of structural inhomogeneity in the solutions. Both the peak and slow mode disappeared by addition of NaCl or excess HCl into the solutions due to the screening of electrostatic interactions. The G1 polymer grafted with longer P2VP chains (M w ∼ 30,000 versus 5000 g mol) formed a gel on addition of HCl. This result reveals that molecular expansion is more significant for arborescent polymers with longer (M w ∼ 30,000) linear polyelectrolyte branches, resulting in gelation for φ > 0.01. Upon addition of NaCl or excess HCl a gel transformed back to a liquid resulted from the screening of electrostatic interactions.

  14. Cooperative Charging Effects of Fibers From Electrospinning of Electrically Dissimilar Polymers

    National Research Council Canada - National Science Library

    Schreuder-Gibson, H. L; Gibson, P; Tsai, P; Gupta, P; Wilkes, G

    2005-01-01

    .... During electrospinning of the PS and PAN polymer solutions, the fibers became positively charged when positive voltage was applied to the solution-filled spinning nozzle and became negatively charged...

  15. Role of Molecular Weight Distribution on Charge Transport in Semiconducting Polymers

    KAUST Repository

    Himmelberger, Scott

    2014-10-28

    © 2014 American Chemical Society. Model semiconducting polymer blends of well-controlled molecular weight distributions are fabricated and demonstrated to be a simple method to control intermolecular disorder without affecting intramolecular order or degree of aggregation. Mobility measurements exhibit that even small amounts of low molecular weight material are detrimental to charge transport. Trends in charge carrier mobility can be reproduced by a simple analytical model which indicates that carriers have no preference for high or low molecular weight chains and that charge transport is limited by interchain hopping. These results quantify the role of long polymer tie-chains and demonstrate the need for controlled polydispersity for achieving high carrier mobilities.

  16. Correlation of Disorder and Charge Transport in a Range of Indacenodithiophene-Based Semiconducting Polymers

    KAUST Repository

    Nikolka, Mark

    2017-12-13

    Over the past 25 years, various design motifs have emerged for the development of organic semiconductors for demanding applications in flexible organic light emitting diode display backplanes or even printed organic logic. Due to their large area uniformity paired with high charge carrier mobilities, conjugated polymers have attracted increasing attention in this respect. However, the performances delivered by current generation conjugated polymers still fall short of many industrial requirements demanding devices with ideal transistor characteristics and higher mobilities. The discovery of conjugated polymers with low energetic disorder, such as the indacenodithiophene-based polymer indacenodithiophene-co-benzothiadiazole, represent an exciting opportunity to breach this chasm if these materials can be further optimized while maintaining their low disorder. Here, it is shown how both the charge transport properties as well as the energetic disorder are affected by tuning the molecular structure of a large range of indacenodithiophene-based semiconducting polymer derivatives. This study allows to understand better the interplay between molecular design and structure of the polymer backbone and the degree of energetic disorder that governs the charge transport properties in thin polymer films.

  17. Charge symmetry breaking in parton distribution functions from lattice QCD

    Energy Technology Data Exchange (ETDEWEB)

    Horsley, R.; Zanotti, J.M. [Edinburgh Univ. (United Kingdom). School of Physics and Astronomy; Nakamura, Y. [Regensburg Univ. (Germany). Inst. fuer Theoretische Physik; Tsukuba Univ., Ibaraki (Japan). Center for Computational Sciences; Pleiter, D. [Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany); Rakow, P.E.L. [Liverpool Univ. (United Kingdom). Theoretical Physics Div.; Schierholz, G. [Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany); Stueben, H. [Konrad-Zuse-Zentrum fuer Informationstechnik Berlin (Germany); Thomas, A.W.; Young, R.D. [Adelaide Univ. SA (Australia). School of Physics and Chemistry; Winter, F. [Edinburgh Univ. (United Kingdom). School of Physics and Astronomy; Regensburg Univ. (Germany). Inst. fuer Theoretische Physik

    2010-12-15

    By determining the quark momentum fractions of the octet baryons from N{sub f}=2+1 lattice simulations, we are able to predict the degree of charge symmetry violation in the parton distribution functions of the nucleon. This is of importance, not only as a probe of our understanding of the non-perturbative structure of the proton but also because such a violation constrains the accuracy of global ts to parton distribution functions and hence the accuracy with which, for example, cross sections at the LHC can be predicted. A violation of charge symmetry may also be critical in cases where symmetries are used to guide the search for physics beyond the Standard Model. (orig.)

  18. Charge symmetry breaking in parton distribution functions from lattice QCD

    International Nuclear Information System (INIS)

    Horsley, R.; Zanotti, J.M.; Rakow, P.E.L.; Stueben, H.; Thomas, A.W.; Young, R.D.; Winter, F.; Regensburg Univ.

    2010-12-01

    By determining the quark momentum fractions of the octet baryons from N f =2+1 lattice simulations, we are able to predict the degree of charge symmetry violation in the parton distribution functions of the nucleon. This is of importance, not only as a probe of our understanding of the non-perturbative structure of the proton but also because such a violation constrains the accuracy of global ts to parton distribution functions and hence the accuracy with which, for example, cross sections at the LHC can be predicted. A violation of charge symmetry may also be critical in cases where symmetries are used to guide the search for physics beyond the Standard Model. (orig.)

  19. Triboelectricity: macroscopic charge patterns formed by self-arraying ions on polymer surfaces.

    Science.gov (United States)

    Burgo, Thiago A L; Ducati, Telma R D; Francisco, Kelly R; Clinckspoor, Karl J; Galembeck, Fernando; Galembeck, Sergio E

    2012-05-15

    Tribocharged polymers display macroscopically patterned positive and negative domains, verifying the fractal geometry of electrostatic mosaics previously detected by electric probe microscopy. Excess charge on contacting polyethylene (PE) and polytetrafluoroethylene (PTFE) follows the triboelectric series but with one caveat: net charge is the arithmetic sum of patterned positive and negative charges, as opposed to the usual assumption of uniform but opposite signal charging on each surface. Extraction with n-hexane preferentially removes positive charges from PTFE, while 1,1-difluoroethane and ethanol largely remove both positive and negative charges. Using suitable analytical techniques (electron energy-loss spectral imaging, infrared microspectrophotometry and carbonization/colorimetry) and theoretical calculations, the positive species were identified as hydrocarbocations and the negative species were identified as fluorocarbanions. A comprehensive model is presented for PTFE tribocharging with PE: mechanochemical chain homolytic rupture is followed by electron transfer from hydrocarbon free radicals to the more electronegative fluorocarbon radicals. Polymer ions self-assemble according to Flory-Huggins theory, thus forming the experimentally observed macroscopic patterns. These results show that tribocharging can only be understood by considering the complex chemical events triggered by mechanical action, coupled to well-established physicochemical concepts. Patterned polymers can be cut and mounted to make macroscopic electrets and multipoles.

  20. Modelling the effect of nonplanarity on charge transport along conjugated polymer chains

    International Nuclear Information System (INIS)

    Correia, Helena M.G.; Ramos, Marta M.D.

    2007-01-01

    Conjugated polymers show interesting properties that make them appropriated for nanoelectronics. Several studies of poly(p-phenylene vinylene) (PPV) have suggested that each polymer chain consists of several planar segments, with conjugation length of nanoscale dimension, linked by twists or kinks. A pronounced twist between two planar segments in a PPV chain not only causes loss of main-chain conjugation but it may also alter electron and hole mobility along the chain, which has further implications for the percolation of charge through the polymer film. We used self-consistent quantum molecular dynamics calculations to provide information on the electric field needed to move the injected charges (either electrons or holes) along the planar segments of PPV and to cross the twist between two planar segments perpendicular to each other. Field-dependent charge mobility was also estimated for conjugated segments of various lengths. Our results suggest that electrons can cross the twist between adjacent planar segments for lower applied electric fields than holes if there is no more than one electronic charge (electron or hole) on the PPV chain, otherwise similar fields are needed

  1. Novel and Efficient Methods for Calculating Pressure in Polymer Lattice Models

    Science.gov (United States)

    Zhang, Pengfei; Wang, Qiang

    2014-03-01

    Pressure calculation in polymer lattice models is an important but nontrivial subject. The three existing methods - thermodynamic integration, repulsive wall, and sedimentation equilibrium methods - all have their limitations and cannot be used to accurately calculate the pressure at all polymer volume fractions φ. Here we propose two novel methods. In the first method, we combine Monte Carlo simulation in an expanded grand-canonical ensemble with the Wang-Landau - Optimized Ensemble (WL-OE) simulation to calculate the pressure as a function of polymer volume fraction, which is very efficient at low to intermediate φ and exhibits negligible finite-size effects. In the second method, we introduce a repulsive plane with bridging bonds, which is similar to the repulsive wall method but eliminates its confinement effects, and estimate the two-dimensional density of states (in terms of the number of bridging bonds and the contact number) using the 1/ t version of Wang-Landau algorithm. This works well at all φ, especially at high φ where all the methods involving chain insertion trial moves fail.

  2. Anomalous critical behavior in the polymer collapse transition of three-dimensional lattice trails.

    Science.gov (United States)

    Bedini, Andrea; Owczarek, Aleksander L; Prellberg, Thomas

    2012-07-01

    Trails (bond-avoiding walks) provide an alternative lattice model of polymers to self-avoiding walks, and adding self-interaction at multiply visited sites gives a model of polymer collapse. Recently a two-dimensional model (triangular lattice) where doubly and triply visited sites are given different weights was shown to display a rich phase diagram with first- and second-order collapse separated by a multicritical point. A kinetic growth process of trails (KGTs) was conjectured to map precisely to this multicritical point. Two types of low-temperature phases, a globule phase and a maximally dense phase, were encountered. Here we investigate the collapse properties of a similar extended model of interacting lattice trails on the simple cubic lattice with separate weights for doubly and triply visited sites. Again we find first- and second-order collapse transitions dependent on the relative sizes of the doubly and triply visited energies. However, we find no evidence of a low-temperature maximally dense phase with only the globular phase in existence. Intriguingly, when the ratio of the energies is precisely that which separates the first-order from the second-order regions anomalous finite-size scaling appears. At the finite-size location of the rounded transition clear evidence exists for a first-order transition that persists in the thermodynamic limit. This location moves as the length increases, with its limit apparently at the point that maps to a KGT. However, if one fixes the temperature to sit at exactly this KGT point, then only a critical point can be deduced from the data. The resolution of this apparent contradiction lies in the breaking of crossover scaling and the difference in the shift and transition width (crossover) exponents.

  3. Charge transport kinetics in a robust radical-substituted polymer/nanocarbon composite electrode

    Science.gov (United States)

    Sato, Kan; Oyaizu, Kenichi; Nishide, Hiroyuki

    We have reported a series of organic radical-substituted polymers as new-type charge storage and transport materials which could be used for energy related devices such as batteries and solar cells. Redox-active radical moieties introduced to the non-conjugated polymer backbones enable the rapid electron transfer among the adjacent radical sites, and thus large diffusive flux of electrical charge at a bulk scale. Here we present the elucidated charge transport kinetics in a radical polymer/single-walled carbon nanotube (SWNT) composite electrode. The synergetic effect of electrical conduction by a three-dimensional SWNT network and electron self-exchange reaction by radical polymers contributed to the 105-fold (per 1 g of added SWNT) boosting of electrochemical reactions and exceptionally large current density (greater than 1 A/cm2) as a rechargeable electrode. A totally organic-based secondary battery with a submicron thickness was fabricated to demonstrate the splendid electrochemical performances. Grants-in-Aid for Scientific Research (No. 24225003, 15J00888) and the Leading Graduate Program in Science and Engineering, from the Japanese Ministry of Education, Culture, Sports, Science and Technology (MEXT).

  4. Comparing the results of lattice and off-lattice simulations for the melt of nonconcatenated rings

    International Nuclear Information System (INIS)

    Halverson, Jonathan D; Kremer, Kurt; Grosberg, Alexander Y

    2013-01-01

    To study the conformational properties of unknotted and nonconcatenated ring polymers in the melt, we present a detailed qualitative and quantitative comparison of simulation data obtained by molecular dynamics simulation using an off-lattice bead-spring model and by Monte Carlo simulation using a lattice model. We observe excellent, and sometimes even unexpectedly good, agreement between the off-lattice and lattice results for many quantities measured including the gyration radii of the ring polymers, gyration radii of their subchains, contact probabilities, surface characteristics, number of contacts between subchains, and the static structure factors of the rings and their subchains. These results are, in part, put in contrast to Moore curves, and the open, linear polymer counterparts. While our analysis is extensive, our understanding of the ring melt conformations is still rather preliminary. (paper)

  5. Charge transport in conjugated polymers: a multiscale picture

    Science.gov (United States)

    Ruehle, Victor; Kirkpatrick, James; Kremer, Kurt; Andrienko, Denis

    2009-03-01

    A framework to study charge transport in conjugated polymers using realistic morphologies is developed. First, the atomistic force field is refined using first-principles calculations. Systematic coarse graining is then performed to extend simulation times and system sizes accessible to molecular dynamics simulations. Material morphologies are generated using the coarse grained and atomistic models. Finally, the charge mobility is obtained using temperature activated hopping picture for charge transport [1]. The framework is tested on neutral and oxidized polypyrrole with different structural ordering [2]. [4pt] [1] J. Kirkpatrick, V. Marcon, J. Nelson, K. Kremer, D. Andrienko, Phys. Rev. Lett. 98, 227402 (2007)[0pt] [2] V. Ruehle, J. Kirkpatrick, K. Kremer, D. Andrienko, Phys. Stat. Solidi B, 245, 844 (2008)

  6. Improved local lattice Monte Carlo simulation for charged systems

    Science.gov (United States)

    Jiang, Jian; Wang, Zhen-Gang

    2018-03-01

    Maggs and Rossetto [Phys. Rev. Lett. 88, 196402 (2002)] proposed a local lattice Monte Carlo algorithm for simulating charged systems based on Gauss's law, which scales with the particle number N as O(N). This method includes two degrees of freedom: the configuration of the mobile charged particles and the electric field. In this work, we consider two important issues in the implementation of the method, the acceptance rate of configurational change (particle move) and the ergodicity in the phase space sampled by the electric field. We propose a simple method to improve the acceptance rate of particle moves based on the superposition principle for electric field. Furthermore, we introduce an additional updating step for the field, named "open-circuit update," to ensure that the system is fully ergodic under periodic boundary conditions. We apply this improved local Monte Carlo simulation to an electrolyte solution confined between two low dielectric plates. The results show excellent agreement with previous theoretical work.

  7. Lattice Issues of the CERN PSB with H- Charge exchange injection hardware

    CERN Document Server

    Aiba, M; Chanel, M; Goddard, B; Martini, M; Weterings, W

    2010-01-01

    The motivation for the construction of CERN Linac4 is to improve the performance of the PSB by raising the injection energy and implementing a new H- charge exchange multiturn injection scheme. Lattice perturbations introduced by the new injection hardware are described. Strategies to mitigate the consequences, first by minimizing the additional focusing introduced and, by compensating the residual perturbation, are reported.

  8. Global QCD Analysis of the Nucleon Tensor Charge with Lattice QCD Constraints

    Science.gov (United States)

    Shows, Harvey, III; Melnitchouk, Wally; Sato, Nobuo

    2017-09-01

    By studying the parton distribution functions (PDFs) of a nucleon, we probe the partonic scale of nature, exploring what it means to be a nucleon. In this study, we are interested in the transversity PDF-the least studied of the three collinear PDFs. By conducting a global analysis on experimental data from semi-inclusive deep inelastic scattering (SIDIS), as well as single-inclusive e+e- annihilation (SIA), we extract the fit parameters needed to describe the transverse moment dependent (TMD) transversity PDF, as well as the Collins fragmentation function. Once the collinear transversity PDF is obtained by integrating the extracted TMD PDF, we wish to resolve discrepancies between lattice QCD calculations and phenomenological extractions of the tensor charge from data. Here we show our results for the transversity distribution and tensor charge. Using our method of iterative Monte Carlo, we now have a more robust understanding of the transversity PDF. With these results we are able to progress in our understanding of TMD PDFs, as well as testify to the efficacy of current lattice QCD calculations. This work is made possible through support from NSF award 1659177 to Old Dominion University.

  9. Photoinduced charge and energy transfer in dye-doped conjugated polymers

    International Nuclear Information System (INIS)

    Veldman, Dirk; Bastiaansen, Jolanda J.A.M.; Langeveld-Voss, Bea M.W.; Sweelssen, Joergen; Koetse, Marc M.; Meskers, Stefan C.J.; Janssen, Rene A.J.

    2006-01-01

    Conjugated polymer-molecular dye blends of MDMO-PPV (poly[2-methoxy-5-(3',7'-dimethyloctyloxy)-1,4-phenylenevinylene]) and PF1CVTP (poly[9,9-dioctylfluorene-2,7-diyl-alt-2,5-bis(2-thienyl-1-cyanovinyl) -1-(3',7= '-dimethyloctyloxy)-4-methoxybenzene-5'',5''-diyl]) with three dipyrrometheneboron difluoride (bodipy) dyes were studied by (time-resolved) fluorescence and photoinduced absorption spectroscopy to determine quantitatively the relation between the electronic HOMO and LUMO levels and the occurrence of energy or charge transfer after optical excitation. We find that for MDMO-PPV photoinduced charge transfer to the dyes occurs, while photoexcitation of PF1CVTP exclusively results in energy transfer. The differences can be rationalized by assuming that the energy of the charge separated state is 0.33-0.45 eV higher than the energy determined from oxidation and reduction potentials of donor and acceptor, respectively. This provides an important design rule to identify appropriate materials for polymer solar cells that can have a high open-circuit voltage

  10. Modeling of the (liquid + liquid) equilibrium of polydisperse hyperbranched polymer solutions by lattice-cluster theory

    International Nuclear Information System (INIS)

    Enders, Sabine; Browarzik, Dieter

    2014-01-01

    Graphical abstract: - Highlights: • Calculation of the (liquid + liquid) equilibrium of hyperbranched polymer solutions. • Description of branching effects by the lattice-cluster theory. • Consideration of self- and cross association by chemical association models. • Treatment of the molar-mass polydispersity by the use of continuous thermodynamics. • Improvement of the theoretical results by the incorporation of polydispersity. - Abstract: The (liquid + liquid) equilibrium of solutions of hyperbranched polymers of the Boltorn type is modeled in the framework of lattice-cluster theory. The association effects are described by the chemical association models CALM (for self association) and ECALM (for cross association). For the first time the molar mass polydispersity of the hyperbranched polymers is taken into account. For this purpose continuous thermodynamics is applied. Because the segment-molar excess Gibbs free energy depends on the number average of the segment number of the polymer the treatment is more general than in previous papers on continuous thermodynamics. The polydispersity is described by a generalized Schulz–Flory distribution. The calculation of the cloud-point curve reduces to two equations that have to be numerically solved. Conditions for the calculation of the spinodal curve and of the critical point are derived. The calculated results are compared to experimental data taken from the literature. For Boltorn solutions in non-polar solvents the polydispersity influence is small. In all other of the considered cases polydispersity influences the (liquid + liquid) equilibrium considerably. However, association and polydispersity influence phase equilibrium in a complex manner. Taking polydispersity into account the accuracy of the calculations is improved, especially, in the diluted region

  11. Correlation of Disorder and Charge Transport in a Range of Indacenodithiophene-Based Semiconducting Polymers

    KAUST Repository

    Nikolka, Mark; Hurhangee, Michael; Sadhanala, Aditya; Chen, Hu; McCulloch, Iain; Sirringhaus, Henning

    2017-01-01

    uniformity paired with high charge carrier mobilities, conjugated polymers have attracted increasing attention in this respect. However, the performances delivered by current generation conjugated polymers still fall short of many industrial requirements

  12. TITANIUM DIOXIDE TRIADS FOR IMPROVED CHARGE-SEPARATION USING CONDUCTIVE POLYMERS

    Energy Technology Data Exchange (ETDEWEB)

    Cochran, T.M.; Gaylor, T.N.; de la Garza, L.; Rajh, T.

    2009-01-01

    Dye-sensitized solar cells are potentially one of the best solutions to solar energy conversion because of the low cost of required materials and production processes. Titanium dioxide (TiO2) nanoparticulate fi lms are the basis for one of these types of cells, providing large surface area for dye-sensitizer adsorption. Because TiO2 nanoparticulate fi lms develop defects caused by oxygen defi ciency, deep reactive electron traps are formed. With the addition of an enediol ligand, these electron traps are deliberately removed, enhancing the conduction of electrons within the fi lm. In this project, TiO2 nanoparticulate fi lms made by a layer-by-layer dip coating method were modifi ed with 3,4-dihydroxyphenylacetic acid (DOPAC). DOPAC binds to the titanium atoms on the surface of the nanoparticles, restoring their octahedral geometry. This restructuring of the surface shifts the spectral properties of the TiO2 to the visible spectrum and improves the separation of charges which is observed using photoelectrochemistry. Furthermore, DOPAC enables the electronic attachment of other molecules to the surface of TiO2 fi lms, such as the conductive polymer polyaniline base. This conductive polymer provides an extended separation of charges which increases photocurrent production by forming a triad with the TiO2 semiconductor through the 3,4-dihydroxyphenylacetic acid linker. The photocurrent increases due to the donor properties of the conductive polymer thereby decreasing charge pair recombination.

  13. Adsorption of charged and neutral polymer chains on silica surfaces: The role of electrostatics, volume exclusion, and hydrogen bonding

    NARCIS (Netherlands)

    Spruijt, Evan; Biesheuvel, P.M.; de Vos, Wiebe Matthijs

    2015-01-01

    We develop an off-lattice (continuum) model to describe the adsorption of neutral polymer chains and polyelectrolytes to surfaces. Our continuum description allows taking excluded volume interactions between polymer chains and ions directly into account. To implement those interactions, we use a

  14. Generalized polymer effective charge measurement by capillary isotachophoresis

    Czech Academy of Sciences Publication Activity Database

    Chamieh, J.; Koval, Dušan; Besson, A.; Kašička, Václav; Cottet, H.

    2014-01-01

    Roč. 1370, Nov 28 (2014), s. 255-262 ISSN 0021-9673 R&D Projects: GA ČR(CZ) GA13-17224S; GA MŠk 7AMB12FR012 Grant - others:GA AV ČR(CZ) M200551207 Institutional support: RVO:61388963 Keywords : polymer effective charge * polyelectrolyte * isotachophoresis * counter-ion condensation * capillary electrophoresis Subject RIV: CB - Analytical Chemistry, Separation Impact factor: 4.169, year: 2014

  15. Novel applications of Lattice QCD: Parton Distributions, proton charge radius and neutron electric dipole moment

    Directory of Open Access Journals (Sweden)

    Alexandrou Constantia

    2017-01-01

    Full Text Available We briefly discuss the current status of lattice QCD simulations and review selective results on nucleon observables focusing on recent developments in the lattice QCD evaluation of the nucleon form factors and radii, parton distribution functions and their moments, and the neutron electric dipole moment. Nucleon charges and moments of parton distribution functions are presented using simulations generated at physical values of the quark masses, while exploratory studies are performed for the parton distribution functions and the neutron electric dipole moment at heavier than physical value of the pion mass.

  16. Two-dimensional charge transport in self-organized, high-mobility conjugated polymers

    DEFF Research Database (Denmark)

    Sirringhaus, H.; Brown, P.J.; Friend, R.H.

    1999-01-01

    Self-organization in many solution-processed, semiconducting conjugated polymers results in complex microstructures, in which ordered microcrystalline domains are embedded in an amorphous matrix(I). This has important consequences for electrical properties of these materials: charge transport...... of the ordered microcrystalline domains in the conjugated polymer poly(3-hexylthiophene), P3HT, Self-organization in P3HT results in a lamella structure with two-dimensional conjugated sheets formed by interchain stacking. We find that, depending on processing conditions, the lamellae can adopt two different...... of polymer transistors in logic circuits(5) and active-matrix displays(4,6)....

  17. Formation of low charge state ions of synthetic polymers using quaternary ammonium compounds.

    Science.gov (United States)

    Nasioudis, Andreas; Joyce, William F; van Velde, Jan W; Heeren, Ron M A; van den Brink, Oscar F

    2010-07-01

    Factors such as high polymer dispersity and variation in elemental composition (of copolymers) often complicate the electrospray ionization mass spectrometry (ESI-MS) analysis of synthetic polymers with high molar mass. In the experiments described in this study, quaternary ammonium compounds were observed to facilitate the production of low charge state pseudomolecular ions when added to the spray solution for ESI-MS. This approach was then used for the ESI time-of-flight mass spectrometry (TOF-MS) analysis of synthetic polymers. Hexadecyltrimethylammonium chloride permitted the successful analysis of poly(ethylene glycol) of 2-40 kDa, poly(propylene glycol) and poly(tetramethylene glycol) oligomers. Increasing the quaternary ammonium compounds' concentration results in the production of low charge state pseudomolecular ions. A comparison of structurally different quaternary ammonium compounds showed that the best performance is expected from large molecules with specific charge localization, which leaves the charge available for interactions. The applicability of the method for the MS analysis of other polymeric systems was also studied. In the case of poly(tetramethylene glycol), the method not only shifted the distributions to higher m/z values but also allowed the detection of high molecular weight material that was not observed without addition of the modifier to the spray solution.

  18. Charge and excitation dynamics in semiconducting polymer layers doped with emitters and charge carrier traps; Ladungstraeger- und Anregungsdynamik in halbleitenden Polymerschichten mit eingemischten Emittern und Ladungstraegerfallen

    Energy Technology Data Exchange (ETDEWEB)

    Jaiser, F

    2006-06-15

    Light-emitting diodes generate light from the recombination of injected charge carriers. This can be obtained in inorganic materials. Here, it is necessary to produce highly ordered crystalline structures that determine the properties of the device. Another possibility is the utilization of organic molecules and polymers. Based on the versatile organic chemistry, it is possible to tune the properties of the semiconducting polymers already during synthesis. In addition, semiconducting polymers are mechanically flexible. Thus, it is possible to construct flexible, large-area light sources and displays. The first light-emitting diode using a polymer emitter was presented in 1990. Since then, this field of research has grown rapidly up to the point where first products are commercially available. It has become clear that the properties of polymer light-emitting diodes such as color and efficiency can be improved by incorporating multiple components inside the active layer. At the same time, this gives rise to new interactions between these components. While components are often added either to improve the charge transport or to change the emission, it has to made sure that other processes are not influenced in a negative manner. This work investigates some of these interactions and describes them with simple physical models. First, blue light-emitting diodes based on polyfluorene are analyzed. This polymer is an efficient emitter, but it is susceptible to the formation of chemical defects that can not be suppressed completely. These defects form electron traps, but their effect can be compensated by the addition of hole traps. The underlying process, namely the changed charge carrier balance, is explained. In the following, blend systems with dendronized emitters that form electron traps are investigated. The different influence of the insulating shell on the charge and energy transfer between polymer host and the emissive core of the dendrimers is examined. In the

  19. Charge Injection and Transport in Metal/Polymer Chains/Metal Sandwich Structure

    International Nuclear Information System (INIS)

    Hai-Hong, Li; Dong-Mei, Li; Yuan, Li; Kun, Gao; De-Sheng, Liu; Shi-Jie, Xie

    2008-01-01

    Using the tight-binding Su–Schrieffer–Heeger model and a nonadiabatic dynamic evolution method, we study the dynamic processes of the charge injection and transport in a metal/two coupled conjugated polymer chains/metal structure. It is found that the charge interchain transport is determined by the strength of the electric field and the magnitude of the voltage bias applied on the metal electrode. The stronger electric field and the larger voltage bias are both in favour of the charge interchain transport. (condensed matter: electronic structure, electrical, magnetic, and optical properties)

  20. Topological charge on the lattice: a field theoretical view of the geometrical approach

    International Nuclear Information System (INIS)

    Rastelli, L.; Rossi, P.; Vicari, E.

    1997-01-01

    We construct sequences of ''field theoretical'' lattice topological charge density operators which formally approach geometrical definitions in 2D CP N-1 models and 4D SU(N) Yang-Mills theories. The analysis of these sequences of operators suggests a new way of looking at the geometrical method, showing that geometrical charges can be interpreted as limits of sequences of field theoretical (analytical) operators. In perturbation theory, renormalization effects formally tend to vanish along such sequences. But, since the perturbative expansion is asymptotic, this does not necessarily lead to well-behaved geometrical limits. It indeed leaves open the possibility that non-perturbative renormalizations survive. (orig.)

  1. Modelling of the charge carrier mobility in disordered linear polymer materials

    Czech Academy of Sciences Publication Activity Database

    Toman, Petr; Menšík, Miroslav; Bartkowiak, W.; Pfleger, Jiří

    2017-01-01

    Roč. 19, č. 11 (2017), s. 7760-7771 ISSN 1463-9076 R&D Projects: GA ČR(CZ) GA15-05095S Grant - others:AV ČR(CZ) M200501204 Program:M Institutional support: RVO:61389013 Keywords : charge carrier mobility * conjugated polymer * charge transport modelling Subject RIV: BM - Solid Matter Physics ; Magnetism OBOR OECD: Condensed matter physics (including formerly solid state physics, supercond.) Impact factor: 4.123, year: 2016

  2. Chiral soliton lattice and charged pion condensation in strong magnetic fields

    Energy Technology Data Exchange (ETDEWEB)

    Brauner, Tomáš [Faculty of Science and Technology, University of Stavanger,N-4036 Stavanger (Norway); Yamamoto, Naoki [Department of Physics, Keio University,Yokohama 223-8522 (Japan)

    2017-04-21

    The Chiral Soliton Lattice (CSL) is a state with a periodic array of topological solitons that spontaneously breaks parity and translational symmetries. Such a state is known to appear in chiral magnets. We show that CSL also appears as a ground state of quantum chromodynamics at nonzero chemical potential in a magnetic field. By analyzing the fluctuations of the CSL, we furthermore demonstrate that in strong but achievable magnetic fields, charged pions undergo Bose-Einstein condensation. Our results, based on a systematic low-energy effective theory, are model-independent and fully analytic.

  3. An insight into the mechanism of charge-transfer of hybrid polymer:ternary/quaternary chalcopyrite colloidal nanocrystals

    Directory of Open Access Journals (Sweden)

    Parul Chawla

    2014-08-01

    Full Text Available In this work, we have demonstrated the structural and optoelectronic properties of the surface of ternary/quaternary (CISe/CIGSe/CZTSe chalcopyrite nanocrystallites passivated by tri-n-octylphosphine-oxide (TOPO and tri-n-octylphosphine (TOP and compared their charge transfer characteristics in the respective polymer: chalcopyrite nanocomposites by dispersing them in poly(3-hexylthiophene polymer. It has been found that CZTSe nanocrystallites due to their high crystallinity and well-ordered 3-dimensional network in its pristine form exhibit a higher steric- and photo-stability, resistance against coagulation and homogeneity compared to the CISe and CIGSe counterparts. Moreover, CZTSe nanocrystallites display efficient photoluminescence quenching as evident from the high value of the Stern–Volmer quenching constant (KSV and eventually higher charge transfer efficiency in their respective polymer P3HT:CZTSe composites. We modelled the dependency of the charge transfer from the donor and the charge separation mechanism across the donor–acceptor interface from the extent of crystallinity of the chalcopyrite semiconductors (CISe/CIGSe/CZTSe. Quaternary CZTSe chalcopyrites with their high crystallinity and controlled morphology in conjunction with regioregular P3HT polymer is an attractive candidate for hybrid solar cells applications.

  4. An insight into the mechanism of charge-transfer of hybrid polymer:ternary/quaternary chalcopyrite colloidal nanocrystals.

    Science.gov (United States)

    Chawla, Parul; Singh, Son; Sharma, Shailesh Narain

    2014-01-01

    In this work, we have demonstrated the structural and optoelectronic properties of the surface of ternary/quaternary (CISe/CIGSe/CZTSe) chalcopyrite nanocrystallites passivated by tri-n-octylphosphine-oxide (TOPO) and tri-n-octylphosphine (TOP) and compared their charge transfer characteristics in the respective polymer: chalcopyrite nanocomposites by dispersing them in poly(3-hexylthiophene) polymer. It has been found that CZTSe nanocrystallites due to their high crystallinity and well-ordered 3-dimensional network in its pristine form exhibit a higher steric- and photo-stability, resistance against coagulation and homogeneity compared to the CISe and CIGSe counterparts. Moreover, CZTSe nanocrystallites display efficient photoluminescence quenching as evident from the high value of the Stern-Volmer quenching constant (K SV) and eventually higher charge transfer efficiency in their respective polymer P3HT:CZTSe composites. We modelled the dependency of the charge transfer from the donor and the charge separation mechanism across the donor-acceptor interface from the extent of crystallinity of the chalcopyrite semiconductors (CISe/CIGSe/CZTSe). Quaternary CZTSe chalcopyrites with their high crystallinity and controlled morphology in conjunction with regioregular P3HT polymer is an attractive candidate for hybrid solar cells applications.

  5. Instantons and topological charge in lattice gauge theory

    International Nuclear Information System (INIS)

    Iwasaki, Y.; Yoshie, T.

    1983-01-01

    The existence of instantons on the lattice in SU(2) lattice gauge theory is investigated for various lattice actions with loops of up to six lattice spacings. Instantons exist only for the actions where short range fluctuations are suppressed. A formula for topological properties of the solutions are examined. (orig.)

  6. Spin Solid versus Magnetic Charge Ordered State in Artificial Honeycomb Lattice of Connected Elements

    Science.gov (United States)

    Glavic, Artur; Summers, Brock; Dahal, Ashutosh; Kline, Joseph; Van Herck, Walter; Sukhov, Alexander; Ernst, Arthur

    2018-01-01

    Abstract The nature of magnetic correlation at low temperature in two‐dimensional artificial magnetic honeycomb lattice is a strongly debated issue. While theoretical researches suggest that the system will develop a novel zero entropy spin solid state as T → 0 K, a confirmation to this effect in artificial honeycomb lattice of connected elements is lacking. This study reports on the investigation of magnetic correlation in newly designed artificial permalloy honeycomb lattice of ultrasmall elements, with a typical length of ≈12 nm, using neutron scattering measurements and temperature‐dependent micromagnetic simulations. Numerical modeling of the polarized neutron reflectometry data elucidates the temperature‐dependent evolution of spin correlation in this system. As temperature reduces to ≈7 K, the system tends to develop novel spin solid state, manifested by the alternating distribution of magnetic vortex loops of opposite chiralities. Experimental results are complemented by temperature‐dependent micromagnetic simulations that confirm the dominance of spin solid state over local magnetic charge ordered state in the artificial honeycomb lattice with connected elements. These results enable a direct investigation of novel spin solid correlation in the connected honeycomb geometry of 2D artificial structure. PMID:29721429

  7. Control of charge carrier dynamics in disordered conjugated polymers

    Energy Technology Data Exchange (ETDEWEB)

    Hertel, Dirk [Physical Chemistry, University of Cologne, Luxemburgerstr. 116, 50939 Cologne, Germany, (Germany)

    2011-07-01

    We developed a new method to probe charge carrier mobility on ultrafast time scale. It is based on electric field induced second harmonic generation. The method is applied to prototypical amorphous conjugated polymers of the polyphenylene- and polyfluorene-type. Typically the carrier mobility in these organic polymers decreases with time in a power law fashion from about 1 cm{sup 2}Vs{sup -1} at 1 ps to its stationary value of about 10{sup -6} cm{sup 2}Vs{sup -1} in hundreds of ns. The dynamics of the mobility is discussed. It is shown, that in nanoscale devices the macroscopic mobility is not adequate to describe charge transport. We study the influence of disorder, morphology and temperature on ultrafast transport. At early times the transport is dominated by tunneling and disorder plays already an essential role. Comparison of transient photocurrents with Monte-Carlo simulation reveals that on-chain transport has to be invoked to rationalize our results. The hopping rates for intrachain transport are much larger compared with interchain transport. The results give access to essential transport properties for the development of advanced theoretical models and may help to design improved solar cells.

  8. About relation between mass absence and gap in the lattice gauge theories

    International Nuclear Information System (INIS)

    Barata, J.C.A.

    1985-01-01

    The absence of electric charge in a dipole state, with limited energy, in a U(1) lattice gauge theory with scalar matter field, in the 'screening-confinement' region of the phase diagram of the theory, in the limit in which we take one of the constituent particles to infinity, is studied. It contains an introductory part, an apendix on polymer expansions and a review of results on changed states in the Z 2 model (Author) [pt

  9. Enhancing the specificity of polymerase chain reaction by graphene oxide through surface modification: zwitterionic polymer is superior to other polymers with different charges

    Science.gov (United States)

    Zhong, Yong; Huang, Lihong; Zhang, Zhisen; Xiong, Yunjing; Sun, Liping; Weng, Jian

    2016-01-01

    Graphene oxides (GOs) with different surface characteristics, such as size, reduction degree and charge, are prepared, and their effects on the specificity of polymerase chain reaction (PCR) are investigated. In this study, we demonstrate that GO with a large size and high reduction degree is superior to small and nonreduced GO in enhancing the specificity of PCR. Negatively charged polyacrylic acid (PAA), positively charged polyacrylamide (PAM), neutral polyethylene glycol (PEG) and zwitterionic polymer poly(sulfobetaine) (pSB) are used to modify GO. The PCR specificity-enhancing ability increases in the following order: GO-PAA Pfu DNA polymerase. Our data demonstrate that the size, reduction degree and surface charge of GO affect the specificity of PCR. Based on our results, zwitterionic polymer-modified GO may be used as an efficient additive for enhancing the specificity of PCR. PMID:27956830

  10. Photoinduced reversible switching of charge carrier mobility in conjugated polymers

    Czech Academy of Sciences Publication Activity Database

    Weiter, M.; Navrátil, J.; Vala, M.; Toman, Petr

    2009-01-01

    Roč. 48, č. 1 (2009), 10401_1-10401_6 ISSN 1286-0042 R&D Projects: GA ČR GA203/06/0285; GA AV ČR KAN401770651 Institutional research plan: CEZ:AV0Z40500505 Keywords : polymers * switch * charge carrier mobility Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 0.756, year: 2009

  11. A Close Look at Charge Generation in Polymer:Fullerene Blends with Microstructure Control

    KAUST Repository

    Scarongella, Mariateresa

    2015-03-04

    © 2015 American Chemical Society. We reveal some of the key mechanisms during charge generation in polymer:fullerene blends exploiting our well-defined understanding of the microstructures obtained in pBTTT:PCBM systems via processing with fatty acid methyl ester additives. Based on ultrafast transient absorption, electro-absorption, and fluorescence up-conversion spectroscopy, we find that exciton diffusion through relatively phase-pure polymer or fullerene domains limits the rate of electron and hole transfer, while prompt charge separation occurs in regions where the polymer and fullerene are molecularly intermixed (such as the co-crystal phase where fullerenes intercalate between polymer chains in pBTTT:PCBM). We moreover confirm the importance of neat domains, which are essential to prevent geminate recombination of bound electron-hole pairs. Most interestingly, using an electro-absorption (Stark effect) signature, we directly visualize the migration of holes from intermixed to neat regions, which occurs on the subpicosecond time scale. This ultrafast transport is likely sustained by high local mobility (possibly along chains extending from the co-crystal phase to neat regions) and by an energy cascade driving the holes toward the neat domains.

  12. A Close Look at Charge Generation in Polymer:Fullerene Blends with Microstructure Control

    KAUST Repository

    Scarongella, Mariateresa; De Jonghe-Risse, Jelissa; Buchaca-Domingo, Ester; Causa’ , Martina; Fei, Zhuping; Heeney, Martin; Moser, Jacques-E.; Stingelin, Natalie; Banerji, Natalie

    2015-01-01

    © 2015 American Chemical Society. We reveal some of the key mechanisms during charge generation in polymer:fullerene blends exploiting our well-defined understanding of the microstructures obtained in pBTTT:PCBM systems via processing with fatty acid methyl ester additives. Based on ultrafast transient absorption, electro-absorption, and fluorescence up-conversion spectroscopy, we find that exciton diffusion through relatively phase-pure polymer or fullerene domains limits the rate of electron and hole transfer, while prompt charge separation occurs in regions where the polymer and fullerene are molecularly intermixed (such as the co-crystal phase where fullerenes intercalate between polymer chains in pBTTT:PCBM). We moreover confirm the importance of neat domains, which are essential to prevent geminate recombination of bound electron-hole pairs. Most interestingly, using an electro-absorption (Stark effect) signature, we directly visualize the migration of holes from intermixed to neat regions, which occurs on the subpicosecond time scale. This ultrafast transport is likely sustained by high local mobility (possibly along chains extending from the co-crystal phase to neat regions) and by an energy cascade driving the holes toward the neat domains.

  13. Conformation sensitive charge transport in conjugated polymers

    International Nuclear Information System (INIS)

    Mattias Andersson, L.; Hedström, Svante; Persson, Petter

    2013-01-01

    Temperature dependent charge carrier mobility measurements using field effect transistors and density functional theory calculations are combined to show how the conformation dependent frontier orbital delocalization influences the hole- and electron mobilities in a donor-acceptor based polymer. A conformationally sensitive lowest unoccupied molecular orbital results in an electron mobility that decreases with increasing temperature above room temperature, while a conformationally stable highest occupied molecular orbital is consistent with a conventional hole mobility behavior and also proposed to be one of the reasons for why the material works well as a hole transporter in amorphous bulk heterojunction solar cells

  14. Influence of injected charge carriers on photocurrents in polymer solar cells

    NARCIS (Netherlands)

    Wehenkel, D.J.; Koster, L.J.A.; Wienk, M.M.; Janssen, R.A.J.

    2012-01-01

    We determine and analyze the photocurrent Jph in polymer solar cells under conditions where, no, one, or two different charge carriers can be injected by choosing appropriate electrodes and compare the experimental results to simulations based on a drift-diffusion device model that accounts for

  15. Mécanismes d'écoulement des charges à la surface des polymères granulaires

    Directory of Open Access Journals (Sweden)

    M. Kachi

    2014-09-01

    Full Text Available Les forces électriques s’exerçant sur des polymères granulaires chargés sont mises à profit dans plusieurs processus électrostatiques. La dynamique de charges de surface de ces matériaux est très importante pour ce type de processus. Le but de ce papier est d’analyser l’écoulement des charges à la surface de couches compactes de polymères granulaires, en interprétant les mesures sans contact réalisées par trois sondes de potentiel, de champ et de charge, ayant chacune une taille différente. Des mesures du profile de potentiel à différents instants sont également réalisées afin d’expliquer les différences entre les vitesses de déclin de potentiel, de champ et de charge mesurées par les trois sondes. Les résultats mettent en évidence un écoulement transversal et longitudinal de la charge surfacique.

  16. Adhesion of cultured human endothelial cells onto methacrylate polymers with varying surface wettability and charge

    NARCIS (Netherlands)

    van Wachem, P.B.; Hogt, A.H.; Beugeling, T.; Feijen, Jan; Bantjes, A.; Detmers, J.P.; van Aken, W.G.

    1987-01-01

    The adhesion of human endothelial cells (HEC) onto a series of well-characterized methacrylate polymer surfaces with varying wettabilities and surface charges was studied either in serum-containing (CMS) or in serum-free (CM) culture medium. HEC adhesion in CMS onto (co)polymers * of hydroxyethyl

  17. Lattice cluster theory of associating polymers. I. Solutions of linear telechelic polymer chains.

    Science.gov (United States)

    Dudowicz, Jacek; Freed, Karl F

    2012-02-14

    The lattice cluster theory (LCT) for the thermodynamics of a wide array of polymer systems has been developed by using an analogy to Mayer's virial expansions for non-ideal gases. However, the high-temperature expansion inherent to the LCT has heretofore precluded its application to systems exhibiting strong, specific "sticky" interactions. The present paper describes a reformulation of the LCT necessary to treat systems with both weak and strong, "sticky" interactions. This initial study concerns solutions of linear telechelic chains (with stickers at the chain ends) as the self-assembling system. The main idea behind this extension of the LCT lies in the extraction of terms associated with the strong interactions from the cluster expansion. The generalized LCT for sticky systems reduces to the quasi-chemical theory of hydrogen bonding of Panyioutou and Sanchez when correlation corrections are neglected in the LCT. A diagrammatic representation is employed to facilitate the evaluation of the corrections to the zeroth-order approximation from short range correlations. © 2012 American Institute of Physics

  18. Decoupling the Lattice Distortion and Charge Doping Effects on the Phase Transition Behavior of VO2 by Titanium (Ti4+) Doping

    Science.gov (United States)

    Wu, Yanfei; Fan, Lele; Liu, Qinghua; Chen, Shi; Huang, Weifeng; Chen, Feihu; Liao, Guangming; Zou, Chongwen; Wu, Ziyu

    2015-01-01

    The mechanism for regulating the critical temperature (TC) of metal-insulator transition (MIT) in ions-doped VO2 systems is still a matter of debate, in particular, the unclear roles of lattice distortion and charge doping effects. To rule out the charge doping effect on the regulation of TC, we investigated Ti4+-doped VO2 (TixV1-xO2) system. It was observed that the TC of TixV1-xO2 samples first slightly decreased and then increased with increasing Ti concentration. X-ray absorption fine structure (XAFS) spectroscopy was used to explore the electronic states and local lattice structures around both Ti and V atoms in TixV1-xO2 samples. Our results revealed the local structure evolution from the initial anatase to the rutile-like structure around the Ti dopants. Furthermore, the host monoclinic VO2 lattice, specifically, the VO6 octahedra would be subtly distorted by Ti doping. The distortion of VO6 octahedra and the variation of TC showed almost the similar trend, confirming the direct effect of local structural perturbations on the phase transition behavior. By comparing other ion-doping systems, we point out that the charge doping is more effective than the lattice distortion in modulating the MIT behavior of VO2 materials. PMID:25950809

  19. Hopping mobility of charge carriers in polymers in the earliest stages after their generation

    International Nuclear Information System (INIS)

    Tyutnev, A.P.; Subbotin, A.V.; Chekunaev, N.I.

    1989-01-01

    It has been found that both the photo- and the radiation conductivity of a number of polymers (primarily polyvinylcarbazole, polystyrene, and polyethylene terephthalate) are of a molecular nature, and movement of the generated charge carriers is by a hopping and not by a band mechanism. Analytical expressions for the instantaneous effective mobility and effective displacement of charge carriers in a unitary electric field were obtained in the approximation of isolated pairs of nearest neighbors for four species (monoenergetic, exponential, Gaussian, and bilevel) of energy application of hopping sites randomly distributed in space. Problems of the application of these expressions to real polymers are discussed on the example of polyvinylcarbazole

  20. A salt water battery with high stability and charging rates made from solution processed conjugated polymers with polar side chains

    KAUST Repository

    Moia, Davide

    2017-11-28

    We report a neutral salt water based battery which uses p-type and n-type solution processed polymer films as the cathode and the anode of the cell. The specific capacity of the electrodes (approximately 30 mAh cm-3) is achieved via formation of bipolarons in both the p-type and n-type polymers. By engineering ethylene glycol and zwitterion based side chains attached to the polymer backbone we facilitate rapid ion transport through the non-porous polymer films. This, combined with efficient transport of electronic charge via the conjugated polymer backbones, allowed the films to maintain constant capacity at high charge and discharge rates (>1000 C-rate). The electrodes also show good stability during electrochemical cycling (less than 30% decrease in capacity over >1000 cycles) and an output voltage up to 1.4 V. The performance of these semiconducting polymers with polar side-chains demonstrates the potential of this material class for fast-charging, water based electrochemical energy storage devices.

  1. Kondo lattice model: Unitary transformations, spin dynamics, strongly correlated charged modes, and vacuum instability

    OpenAIRE

    Prats, J. M.; Lopez-Aguilar, F.

    1996-01-01

    Using unitary transformations, we express the Kondo lattice Hamiltonian in terms of fermionic operators that annihilate the ground state of the interacting system and that represent the best possible approximations to the actual charged excitations. In this way, we obtain an effective Hamiltonian which, for small couplings, consists in a kinetic term for conduction electrons and holes, an RKKY-like term, and a renormalized Kondo interaction. The physical picture of the system implied by this ...

  2. Photoinduced charge separation at polymer-fullerene interfaces of BHJ solar cells (Conference Presentation)

    Science.gov (United States)

    Poluektov, Oleg G.; Niklas, Jens; Mardis, Kristy

    2016-09-01

    While photovoltaic cells are highly promising man-made devices for direct solar energy utilization, a number of fundamental questions about how the organic bulk heterojunction cell enables efficient long-lived and long-range charge separation remain unanswered. These questions were address by employing an advanced suite of EPR spectroscopy in combination with DFT calculations to study mechanism of charge separation at the polymer-fullerene interfaces of photo-active BHJ. Observed charge delocalization in BHJ upon photoinduced ET is analogous to that in organic donor-acceptor material. This is an efficient mechanism of charge stabilization in photosynthetic assemblies. Time-resolved EPR spectra show a strong polarization pattern for all polymer-fullerene blends under study, which is caused by non-Boltzmann population of the electron spin energy levels in the radical pairs. The first observation of this phenomenon was reported in natural and artificial photosynthetic assemblies, and comparison with these systems allows us to better understand charge separation processes in OPVs. The spectral analysis presented here, in combination with DFT calculations, shows that CS processes in OPV materials are similar to that in organic photosynthetic systems. This work was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences, under Contract DE-AC02-06CH11357 at Argonne National Laboratory.

  3. On the relationship between two popular lattice models for polymer melts

    Science.gov (United States)

    Subramanian, Gopinath; Shanbhag, Sachin

    2008-10-01

    A mapping between two well known lattice bond-fluctuation models for polymers [I. Carmesin and K. Kremer, Macromolecules 21, 2819 (1988); J. S. Shaffer, J. Chem. Phys. 101, 4205 (1994)] is investigated by performing primitive path analysis to identify the average number of monomers per entanglement. Simulations conducted using both models, and previously published data are compared in an attempt to establish relationships between molecular weight, lengthscale, and timescale. Using these relationships, an examination of the self-diffusion coefficient yields excellent agreement not only between the two models, but also with experimental data on polystyrene, polybutadiene, and polydimethylsiloxane. However, it is shown that even with the limited set of criteria examined in this paper, a true mapping between these two models is elusive. Nevertheless, a practical guide to convert between models is provided.

  4. Dihedral angle control to improve the charge transport properties of conjugated polymers in organic field effect transistors

    Science.gov (United States)

    Dharmapurikar, Satej S.; Chithiravel, Sundaresan; Mane, Manoj V.; Deshmukh, Gunvant; Krishnamoorthy, Kothandam

    2018-03-01

    Diketopyrrolopyrrole (DPP) and i-Indigo (i-Ind) are two monomers that are widely explored as active materials in organic field effect transistor and solar cells. These two molecules showed impressive charge carrier mobility due to better packing that are facilitated by quadrupoles. We hypothesized that the copolymers of these monomers would also exhibit high charge carrier mobility. However, we envisioned that the dihedral angle at the connecting point between the monomers will play a crucial role in packing as well as charge transport. To understand the impact of dihedral angle on charge transport, we synthesized three copolymers, wherein the DPP was sandwiched between benzenes, thiophenes and furans. The copolymer of i-Indigo and furan comprising DPP showed a band gap of 1.4 eV with a very high dihedral angle of 179°. The polymer was found to pack better and the coherence length was found to be 112 Å. The hole carrier mobility of these polymer was found to be highest among the synthesized polymer i.e. 0.01 cm2/vs. The copolymer comprising benzene did not transport hole and electrons. The dihedral angle at the connecting point between i and Indigo and benzene DPP was 143 Å, which the packing and consequently charge transport properties.

  5. Charging suppression in focused-ion beam fabrication of visible subwavelength dielectric grating reflector using electron conducting polymer

    KAUST Repository

    Alias, Mohd Sharizal; Liao, Hsien-Yu; Ng, Tien Khee; Ooi, Boon S.

    2015-01-01

    Nanoscale periodic patterning on insulating materials using focused-ion beam (FIB) is challenging because of charging effect, which causes pattern distortion and resolution degradation. In this paper, the authors used a charging suppression scheme using electron conducting polymer for the implementation of FIB patterned dielectric subwavelength grating (SWG) reflector. Prior to the FIB patterning, the authors numerically designed the optimal structure and the fabrication tolerance for all grating parameters (period, grating thickness, fill-factor, and low refractive index layer thickness) using the rigorous-coupled wave analysis computation. Then, the authors performed the FIB patterning on the dielectric SWG reflector spin-coated with electron conducting polymer for the anticharging purpose. They also performed similar patterning using thin conductive film anticharging scheme (30 nm Cr coating) for comparison. Their results show that the electron conducting polymer anticharging scheme effectively suppressing the charging effect during the FIB patterning of dielectric SWG reflector. The fabricated grating exhibited nanoscale precision, high uniformity and contrast, constant patterning, and complied with fabrication tolerance for all grating parameters across the entire patterned area. Utilization of electron conducting polymer leads to a simpler anticharging scheme with high precision and uniformity for FIB patterning on insulator materials.

  6. Charging suppression in focused-ion beam fabrication of visible subwavelength dielectric grating reflector using electron conducting polymer

    KAUST Repository

    Alias, Mohd Sharizal

    2015-08-19

    Nanoscale periodic patterning on insulating materials using focused-ion beam (FIB) is challenging because of charging effect, which causes pattern distortion and resolution degradation. In this paper, the authors used a charging suppression scheme using electron conducting polymer for the implementation of FIB patterned dielectric subwavelength grating (SWG) reflector. Prior to the FIB patterning, the authors numerically designed the optimal structure and the fabrication tolerance for all grating parameters (period, grating thickness, fill-factor, and low refractive index layer thickness) using the rigorous-coupled wave analysis computation. Then, the authors performed the FIB patterning on the dielectric SWG reflector spin-coated with electron conducting polymer for the anticharging purpose. They also performed similar patterning using thin conductive film anticharging scheme (30 nm Cr coating) for comparison. Their results show that the electron conducting polymer anticharging scheme effectively suppressing the charging effect during the FIB patterning of dielectric SWG reflector. The fabricated grating exhibited nanoscale precision, high uniformity and contrast, constant patterning, and complied with fabrication tolerance for all grating parameters across the entire patterned area. Utilization of electron conducting polymer leads to a simpler anticharging scheme with high precision and uniformity for FIB patterning on insulator materials.

  7. MODELLING OF CHARGE CARRIER MOBILITY FOR TRANSPORT BETWEEN ELASTIC POLYACETYLENE-LIKE POLYMER NANORODS

    Directory of Open Access Journals (Sweden)

    M. Mensik

    2017-03-01

    Full Text Available A quantum model solving the charge carrier mobility between polyacetylene-like polymer nanorods is presented. The model assumes: a Quantum mechanical calculation of hole on-chain delocalization involving electron-phonon coupling leading to the Peierls instability, b Hybridization coupling between the polymer backbone and side-groups (or environmental states, which act as hole traps, and c Semiclassical description of the inter-chain hole transfer in an applied voltage based on Marcus theory. We have found that mobility resonantly depends on the hybridization coupling between polymer and linked groups. We observed also non-trivial mobility dependences on the difference of energies of the highest occupied molecular orbitals localized on the polymer backbone and side-groups, respectively, and hole concentration. Those findings are important for optimization of hybrid opto-electronic devices.

  8. Theory of interfacial charge-transfer complex photophysics in π-conjugated polymer-fullerene blends

    Science.gov (United States)

    Aryanpour, K.; Psiachos, D.; Mazumdar, S.

    2010-03-01

    We present a theory of the electronic structure and photophysics of 1:1 blends of derivatives of polyparaphenylenevinylene and fullerenes [1]. Within the same Coulomb-correlated Hamiltonian applied previously to interacting chains of single-component π-conjugated polymers [2], we find an exciplex state that occurs below the polymer's optical exciton. Weak absorption from the ground state occurs to the exciplex. We explain transient photoinduced absorptions in the blend [3], observed for both above-gap and below-gap photoexcitations, within our theory. Photoinduced absorptions for above-gap photoexcitation are from the optical exciton as well as the exciplex, while for below-gap photoexcitation induced absorptions are from the exciplex alone. In neither case are free polarons generated in the time scale of the experiment. Importantly, the photophysics of films of single-component π-conjugated polymers and blends can both be understood by extending Mulliken's theory of ground state charge-transfer to the case of excited state charge-transfer. [1] K. Aryanpour, D. Psiachos, and S. Mazumdar, arXiv:0908.0366 [2] D. Psiachos and S. Mazumdar, Phys. Rev. B. 79 155106 (2009) [3] T. Drori et al., Phys. Rev. Lett. 101, 037402 (2008)

  9. Optoelectronic processes at polymer-fullerene heterojunctions : charge transfer states in organic solar cells

    NARCIS (Netherlands)

    Di Nuzzo, D.

    2012-01-01

    Polymer photovoltaic cells currently achieve power conversion efficiencies (PCE) above 10% on lab scale. To compete with the efficiencies above 20% of inorganic solar cells, understanding and elimination of all the loss channels is necessary. This thesis investigates charge generation and

  10. Addition of ferrocene controls polymorphism and enhances charge mobilities in poly(3-hexylthiophene) thin-film transistors

    Science.gov (United States)

    Smith, Brandon; Clark, Michael; Grieco, Christopher; Larsen, Alec; Asbury, John; Gomez, Enrique

    2015-03-01

    Crystalline organic molecules often exhibit the ability to form multiple crystal structures depending on the processing conditions. Exploiting this polymorphism to optimize molecular orbital overlap between adjacent molecules within the unit lattice of conjugated polymers is an approach to enhance charge transport within the material. We have demonstrated the formation of tighter π- π stacking poly(3-hexylthiophene-2,5-diyl) polymorphs in films spin coated from ferrocene-containing solutions using grazing incident X-ray diffraction. As a result, we found that the addition of ferrocene to casting solutions yields thin-film transistors which exhibit significantly higher source-drain current and charge mobilities than neat polymer devices. Insights gleaned from ferrocene/poly(3-hexylthiophene) mixtures can serve as a template for selection and optimization of next generation small molecule/polymer systems possessing greater baseline charge mobilities. Ultimately, the development of such techniques to enhance the characteristics of organic transistors without imparting high costs or loss of advantageous properties will be a critical factor determining the future of organic components within the electronics market.

  11. A possibility for generation of two species of charge carriers along main-chain and side-chains for a π-conjugated polymer

    International Nuclear Information System (INIS)

    Kudo, Yuki; Kawabata, Kohsuke; Goto, Hiromasa

    2013-01-01

    Iodide doping produces charge carriers in π-conjugated polymers. Solitons can be generated in the case of polyacetylene, and polarons in the case of aromatic-type conjugated polymers. We synthesized a conjugated main-chain/side-chain polymer, which consists of polyene in the main-chain and aromatic-type conjugated units in the side-chains. Based on the SSH (Su, Schrieffer, Heeger) theoretical model of solitons in one-dimensional conjugated polymers, we experimentally carried out chemical doping to the main-chain/side-chains conjugated polymer. Generation of the charge carriers was examined by electron spin resonance spectroscopy. This study may lead to realization of a dual doping system of solitons and polarons in π-conjugation expanded to two-dimensional directions in polymers.

  12. The Effect of Dopant-Free Hole-Transport Polymers on Charge Generation and Recombination in Cesium-Bismuth-Iodide Solar Cells.

    Science.gov (United States)

    Zhu, Huimin; Johansson, Malin B; Johansson, Erik M J

    2018-03-22

    The photovoltaic characteristics of CsBi 3 I 10 -based solar cells with three dopant-free hole-conducting polymers are investigated. The effect on charge generation and charge recombination in the solar cells using the different polymers is studied and the results indicate that the choice of polymer strongly affects the device properties. Interestingly, for the solar cell with poly[[2,3-bis(3-octyloxyphenyl)-5,8-quinoxalinediyl]-2,5-thiophenediyl] (TQ1), the photon-to-current conversion spectrum is highly improved in the red wavelength region, suggesting that the polymer also contributes to the photocurrent generation in this case. This report provides a new direction for further optimization of Bi-halide solar cells by using dopant-free hole-transporting polymers and shows that the energy levels and the interaction between the Bi-halide and the conducting polymers are very important for solar cell performance. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  13. Exact Calculation of the Thermodynamics of Biomacromolecules on Cubic Recursive Lattice.

    Science.gov (United States)

    Huang, Ran

    The thermodynamics of biomacromolecules featured as foldable polymer with inner-linkage of hydrogen bonds, e. g. protein, RNA and DNA, play an impressive role in either physical, biological, and polymer sciences. By treating the foldable chains to be the two-tolerate self-avoiding trails (2T polymer), abstract lattice modeling of these complex polymer systems to approach their thermodynamics and subsequent bio-functional properties have been developed for decades. Among these works, the calculations modeled on Bethe and Husimi lattice have shown the excellence of being exactly solvable. Our project extended this effort into the 3D situation, i.e. the cubic recursive lattice. The preliminary exploration basically confirmed others' previous findings on the planar structure, that we have three phases in the grand-canonical phase diagram, with a 1st order transition between non-polymerized and polymer phases, and a 2nd order transition between two distinguishable polymer phases. However the hydrogen bond energy J, stacking energy ɛ, and chain rigidity energy H play more vigorous effects on the thermal behaviors, and this is hypothesized to be due to the larger number of possible configurations provided by the complicated 3D model. By the so far progress, the calculation of biomacromolecules may be applied onto more complex recursive lattices, such as the inhomogeneous lattice to describe the cross-dimensional situations, and beside the thermal properties of the 2T polymers, we may infer some interesting insights of the mysterious folding problem itself. National Natural Science Foundation of China.

  14. Charge-regulation phase transition on surface lattices of titratable sites adjacent to electrolyte solutions: An analog of the Ising antiferromagnet in a magnetic field

    Science.gov (United States)

    Shore, Joel D.; Thurston, George M.

    2018-01-01

    We report a charge-patterning phase transition on two-dimensional square lattices of titratable sites, here regarded as protonation sites, placed in a low-dielectric medium just below the planar interface between this medium and a salt solution. We calculate the work-of-charging matrix of the lattice with use of a linear Debye-Hückel model, as input to a grand-canonical partition function for the distribution of occupancy patterns. For a large range of parameter values, this model exhibits an approximate inverse cubic power-law decrease of the voltage produced by an individual charge, as a function of its in-lattice separation from neighboring titratable sites. Thus, the charge coupling voltage biases the local probabilities of proton binding as a function of the occupancy of sites for many neighbors beyond the nearest ones. We find that even in the presence of these longer-range interactions, the site couplings give rise to a phase transition in which the site occupancies exhibit an alternating, checkerboard pattern that is an analog of antiferromagnetic ordering. The overall strength W of this canonical charge coupling voltage, per unit charge, is a function of the Debye length, the charge depth, the Bjerrum length, and the dielectric coefficients of the medium and the solvent. The alternating occupancy transition occurs above a curve of thermodynamic critical points in the (pH-pK,W) plane, the curve representing a charge-regulation analog of variation of the Néel temperature of an Ising antiferromagnet as a function of an applied, uniform magnetic field. The analog of a uniform magnetic field in the antiferromagnet problem is a combination of pH-pK and W, and 1/W is the analog of the temperature in the antiferromagnet problem. We use Monte Carlo simulations to study the occupancy patterns of the titratable sites, including interactions out to the 37th nearest-neighbor category (a distance of 74 lattice constants), first validating simulations through

  15. Impact of charge carrier injection on single-chain photophysics of conjugated polymers

    Energy Technology Data Exchange (ETDEWEB)

    Hofmann, Felix J.; Vogelsang, Jan, E-mail: jan.vogelsang@physik.uni-regensburg.de; Lupton, John M. [Institut für Experimentelle und Angewandte Physik, Universität Regensburg, Universitätsstrasse 31, 93053 Regensburg (Germany)

    2016-06-27

    Charges in conjugated polymer materials have a strong impact on the photophysics and their interaction with the primary excited state species has to be taken into account in understanding device properties. Here, we employ single-molecule spectroscopy to unravel the influence of charges on several photoluminescence (PL) observables. The charges are injected either stochastically by a photochemical process or deterministically in a hole-injection sandwich device configuration. We find that upon charge injection, besides a blue-shift of the PL emission and a shortening of the PL lifetime due to quenching and blocking of the lowest-energy chromophores, the non-classical photon arrival time distribution of the multichromophoric chain is modified towards a more classical distribution. Surprisingly, the fidelity of photon antibunching deteriorates upon charging, whereas one would actually expect the opposite: the number of chromophores to be reduced. A qualitative model is presented to explain the observed PL changes. The results are of interest to developing a microscopic understanding of the intrinsic charge-exciton quenching interaction in devices.

  16. Energy level alignment and sub-bandgap charge generation in polymer:fullerene bulk heterojunction solar cells.

    Science.gov (United States)

    Tsang, Sai-Wing; Chen, Song; So, Franky

    2013-05-07

    Using charge modulated electroabsorption spectroscopy (CMEAS), for the first time, the energy level alignment of a polymer:fullerene bulk heterojunction photovoltaic cell is directly measured. The charge-transfer excitons generated by the sub-bandgap optical pumping are coupled with the modulating electric field and introduce subtle changes in optical absorption in the sub-bandgap region. This minimum required energy for sub-bandgap charge genreation is defined as the effective bandgap. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  17. Electrolyte transport in neutral polymer gels embedded with charged inclusions

    Science.gov (United States)

    Hill, Reghan

    2005-11-01

    Ion permeable membranes are the basis of a variety of molecular separation technologies, including ion exchange, gel electrophoresis and dialysis. This work presents a theoretical model of electrolyte transport in membranes comprised of a continuous polymer gel embedded with charged spherical inclusions, e.g., biological cells and synthetic colloids. The microstructure mimics immobilized cell cultures, where electric fields have been used to promote nutrient transport. Because several important characteristics can, in principle, be carefully controlled, the theory provides a quantitative framework to help tailor the bulk properties for enhanced molecular transport, microfluidic pumping, and physicochemical sensing applications. This talk focuses on the electroosmotic flow driven by weak electric fields and electrolyte concentration gradients. Also of importance is the influence of charge on the effective ion diffusion coefficients, bulk electrical conductivity, and membrane diffusion potential.

  18. Theoretical studies of optics and charge transport in organic conducting oligomers and polymers: Rational design of improved transparent and conducting polymers

    Science.gov (United States)

    Hutchison, Geoffrey Rogers

    Theoretical studies on a variety of oligo- and polyheterocycles elucidate their optical and charge transport properties, suggesting new, improved transparent conductive polymers. First-principles calculations provide accurate methodologies for predicting both optical band gaps of neutral and cationic oligomers and intrinsic charge transfer rates. Multidimensional analysis reveals important motifs in chemical tailorability of oligoheterocycle optical and charge transport properties. The results suggest new directions for design of novel materials. Using both finite oligomer and infinite polymer calculations, the optical band gaps in polyheterocycles follow a modified particle-in-a-box formalism, scaling approximately as 1/N (where N is the number of monomer units) in short chains, saturating for long chains. Calculations demonstrate that band structure changes upon heteroatom substitution, (e.g., from polythiophene to polypyrrole) derive from heteroatom electron affinity. Further investigation of chemical variability in substituted oligoheterocycles using multidimensional statistics reveals the interplay between heteroatom and substituent in correlations between structure and redox/optical properties of neutral and cationic species. A linear correlation between band gaps of neutral and cationic species upon oxidation of conjugated oligomers, shows redshifts of optical absorption for most species and blueshifts for small band gap species. Interstrand charge-transport studies focus on two contributors to hopping-style charge transfer rates: internal reorganization energy and the electronic coupling matrix element. Statistical analysis of chemical variability of reorganization energies in oligoheterocycles proves the importance of reorganization energy in determining intrinsic charge transfer rates (e.g., charge mobility in unsubstituted oligothiophenes). Computed bandwidths across several oligothiophene crystal packing motifs show similar electron and hole bandwidths

  19. Polymer depletion-driven cluster aggregation and initial phase separation in charged nanosized colloids

    Science.gov (United States)

    Gögelein, Christoph; Nägele, Gerhard; Buitenhuis, Johan; Tuinier, Remco; Dhont, Jan K. G.

    2009-05-01

    We study polymer depletion-driven cluster aggregation and initial phase separation in aqueous dispersions of charge-stabilized silica spheres, where the ionic strength and polymer (dextran) concentration are systematically varied, using dynamic light scattering and visual observation. Without polymers and for increasing salt and colloid content, the dispersions become increasingly unstable against irreversible cluster formation. By adding nonadsorbing polymers, a depletion-driven attraction is induced, which lowers the stabilizing Coulomb barrier and enhances the cluster growth rate. The initial growth rate increases with increasing polymer concentration and decreases with increasing polymer molar mass. These observations can be quantitatively understood by an irreversible dimer formation theory based on the classical Derjaguin, Landau, Verwey, and Overbeek pair potential, with the depletion attraction modeled by the Asakura-Oosawa-Vrij potential. At low colloid concentration, we observe an exponential cluster growth rate for all polymer concentrations considered, indicating a reaction-limited aggregation mechanism. At sufficiently high polymer and colloid concentrations, and lower salt content, a gas-liquidlike demixing is observed initially. Later on, the system separates into a gel and fluidlike phase. The experimental time-dependent state diagram is compared to the theoretical equilibrium phase diagram obtained from a generalized free-volume theory and is discussed in terms of an initial reversible phase separation process in combination with irreversible aggregation at later times.

  20. Computing the writhe on lattices

    International Nuclear Information System (INIS)

    Laing, C; Sumners, D W

    2006-01-01

    Given a polygonal closed curve on a lattice or space group, we describe a method for computing the writhe of the curve as the average of weighted projected writhing numbers of the polygon in a few directions. These directions are determined by the lattice geometry, the weights are determined by areas of regions on the unit 2-sphere, and the regions are formed by the tangent indicatrix to the polygonal curve. We give a new formula for the writhe of polygons on the face centred cubic lattice and prove that the writhe of polygons on the body centred cubic lattice, the hexagonal simple lattice, and the diamond space group is always a rational number, and discuss applications to ring polymers

  1. Pulling self-interacting linear polymers on a family of fractal lattices embedded in three-dimensional space

    International Nuclear Information System (INIS)

    Elezović-Hadžić, S; Živić, I

    2013-01-01

    We have studied the problem of force pulling self-interacting linear polymers situated in fractal containers that belong to the Sierpinski gasket (SG) family of fractals embedded in three-dimensional (3D) space. Each member of this family is labeled with an integer b (2 ≤ b ≤ ∞). The polymer chain is modeled by a self-avoiding walk (SAW) with one end anchored to one of the four boundary walls of the lattice, while the other (floating in the bulk of the fractal) is the position at which the force is acting. By applying an exact renormalization group (RG) method we have established the phase diagrams, including the critical force–temperature dependence, for fractals with b = 2,3 and 4. Also, for the same fractals, in all polymer phases, we examined the generating function G 1 for the numbers of all possible SAWs with one end anchored to the boundary wall. We found that besides the usual power-law singularity of G 1 , governed by the critical exponent γ 1 , whose specific values are worked out for all cases studied, in some regimes the function G 1 displays an essential singularity in its behavior. (paper)

  2. The Impact of Molecular p-Doping on Charge Transport in High-Mobility Small-Molecule/Polymer Blend Organic Transistors

    KAUST Repository

    Paterson, Alexandra F.

    2017-12-27

    Molecular doping is a powerful tool with the potential to resolve many of the issues currently preventing organic thin-film transistor (OTFT) commercialization. However, the addition of dopant molecules into organic semiconductors often disrupts the host lattice, introducing defects and harming electrical transport. New dopant-based systems that overcome practical utilization issues, while still reaping the electrical performance benefits, would therefore be extremely valuable. Here, the impact of p-doping on the charge transport in blends consisting of the small-molecule 2,7-dioctyl[1]benzothieno[3,2-b][1]benzothiophene (C8-BTBT), the polymer indacenodithiophene-benzothiadiazole (C16IDT-BT), and the molecular dopant C60F48 is investigated. Electrical field-effect measurements indicate that p-doping not only enhances the average saturation mobility from 1.4 to 7.8 cm2 V−1 s−1 over 50 devices (maximum values from around 4 to 13 cm2 V−1 s−1), but also improves bias–stress stability, contact resistance, threshold voltage, and the overall device-to-device performance variation. Importantly, materials characterization using X-ray diffraction, X-ray photoemission spectroscopy, and ultraviolet photoemission spectroscopy, combined with charge transport modeling, reveal that effective doping is achieved without perturbing the microstructure of the polycrystalline semiconductor film. This work highlights the remarkable potential of ternary organic blends as a simple platform for OTFTs to achieve all the benefits of doping, with none of the drawbacks.

  3. The Impact of Molecular p-Doping on Charge Transport in High-Mobility Small-Molecule/Polymer Blend Organic Transistors

    KAUST Repository

    Paterson, Alexandra F.; Lin, Yen-Hung; Mottram, Alexander D.; Fei, Zhuping; Niazi, Muhammad Rizwan; Kirmani, Ahmad R.; Amassian, Aram; Solomeshch, Olga; Tessler, Nir; Heeney, Martin; Anthopoulos, Thomas D.

    2017-01-01

    Molecular doping is a powerful tool with the potential to resolve many of the issues currently preventing organic thin-film transistor (OTFT) commercialization. However, the addition of dopant molecules into organic semiconductors often disrupts the host lattice, introducing defects and harming electrical transport. New dopant-based systems that overcome practical utilization issues, while still reaping the electrical performance benefits, would therefore be extremely valuable. Here, the impact of p-doping on the charge transport in blends consisting of the small-molecule 2,7-dioctyl[1]benzothieno[3,2-b][1]benzothiophene (C8-BTBT), the polymer indacenodithiophene-benzothiadiazole (C16IDT-BT), and the molecular dopant C60F48 is investigated. Electrical field-effect measurements indicate that p-doping not only enhances the average saturation mobility from 1.4 to 7.8 cm2 V−1 s−1 over 50 devices (maximum values from around 4 to 13 cm2 V−1 s−1), but also improves bias–stress stability, contact resistance, threshold voltage, and the overall device-to-device performance variation. Importantly, materials characterization using X-ray diffraction, X-ray photoemission spectroscopy, and ultraviolet photoemission spectroscopy, combined with charge transport modeling, reveal that effective doping is achieved without perturbing the microstructure of the polycrystalline semiconductor film. This work highlights the remarkable potential of ternary organic blends as a simple platform for OTFTs to achieve all the benefits of doping, with none of the drawbacks.

  4. A salt water battery with high stability and charging rates made from solution processed conjugated polymers with polar side chains

    KAUST Repository

    Moia, Davide; Giovannitti, Alexander; Szumska, Anna A.; Schnurr, Martin; Rezasoltani, Elham; Maria, Iuliana P.; Barnes, Piers R. F.; McCulloch, Iain; Nelson, Jenny

    2017-01-01

    conjugated polymer backbones, allowed the films to maintain constant capacity at high charge and discharge rates (>1000 C-rate). The electrodes also show good stability during electrochemical cycling (less than 30% decrease in capacity over >1000 cycles) and an output voltage up to 1.4 V. The performance of these semiconducting polymers with polar side-chains demonstrates the potential of this material class for fast-charging, water based electrochemical energy storage devices.

  5. Reactor lattice codes

    International Nuclear Information System (INIS)

    Kulikowska, T.

    2001-01-01

    The description of reactor lattice codes is carried out on the example of the WIMSD-5B code. The WIMS code in its various version is the most recognised lattice code. It is used in all parts of the world for calculations of research and power reactors. The version WIMSD-5B is distributed free of charge by NEA Data Bank. The description of its main features given in the present lecture follows the aspects defined previously for lattice calculations in the lecture on Reactor Lattice Transport Calculations. The spatial models are described, and the approach to the energy treatment is given. Finally the specific algorithm applied in fuel depletion calculations is outlined. (author)

  6. Charged Porous Polymers using a Solid C-O Cross-Coupling Reaction

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Pengfei; Jiang, Xueguang; Wan, Shun; Dai, Sheng

    2015-07-15

    Here in this paper, we report a green, fast, efficient mechanochemical strategy for charged porous polymers (CPPs). A cationic CPP with basic anions and an anionic CPP with Li+ cations were fabricated by solid grinding under solvent-free conditions. Compared with solution-based synthesis, mechanochemical grinding can shorten the reaction time from dozens of hours to several minutes (60–90 min) to form polymers possessing a high molecular mass and low polydispersity. During the construction of CPPs, a Pd-catalyzed solid polycondensation based on unactivated organic linkers was introduced. In particular, CPPs with basic phenolic or proline anions showed good activity and stability in SO2 capture, and Li+-functionalized CPPs can be post-modified to CPPs with other metal ions by ion exchange, highlighting the tailorable feature of ionic-modified CPPs.

  7. Charged Porous Polymers using a Solid C-O Cross-Coupling Reaction

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Pengfei; Jiang, Xueguang; Wan, Shun; Dai, Sheng

    2015-07-15

    Herein, we report a green, fast, efficient mechanochemical strategy for charged porous polymers (CPPs). A cationic CPP with basic anions and an anionic CPP with Li+ cations were fabricated by solid grinding under solvent-free conditions. Compared with solution-based synthesis, mechanochemical grinding can shorten the reaction time from dozens of hours to several minutes (60–90 min) to form polymers possessing a high molecular mass and low polydispersity. During the construction of CPPs, a Pd-catalyzed solid polycondensation based on unactivated organic linkers was introduced. In particular, CPPs with basic phenolic or proline anions showed good activity and stability in SO2 capture, and Li+-functionalized CPPs can be post-modified to CPPs with other metal ions by ion exchange, highlighting the tailorable feature of ionic-modified CPPs.

  8. Layered double hydroxides/polymer thin films grown by matrix assisted pulsed laser evaporation

    Energy Technology Data Exchange (ETDEWEB)

    Birjega, R.; Matei, A.; Mitu, B.; Ionita, M.D.; Filipescu, M.; Stokker-Cheregi, F.; Luculescu, C.; Dinescu, M. [National Institute for Lasers, Plasma and Radiation Physics, 409 Atomistilor Str., 77125 Bucharest–Magurele (Romania); Zavoianu, R.; Pavel, O.D. [University of Bucharest, Faculty of Chemistry, Department of Chemical Technology and Catalysis, 4-12 Regina Elisabeta Bd., Bucharest (Romania); Corobea, M.C. [National R. and S. Institute for Chemistry and Petrochemistry, ICECHIM, 202 Splaiul Independentei Str., CP-35-274, 060021, Bucharest (Romania)

    2013-09-30

    Due to their highly tunable properties, layered double hydroxides (LDHs) are an emerging class of the favorably layered crystals used for the preparation of multifunctional polymer/layered crystal nanocomposites. In contrast to cationic clay materials with negatively charge layers, LDHs are the only host lattices with positively charged layers (brucite-like), with interlayer exchangeable anions and intercalated water. In this work, the deposition of thin films of Mg and Al based LDH/polymers nanocomposites by laser techniques is reported. Matrix assisted pulsed laser evaporation was the method used for thin films deposition. The Mg–Al LDHs capability to act as a host for polymers and to produce hybrid LDH/polymer films has been investigated. Polyethylene glycol with different molecular mass compositions and ethylene glycol were used as polymers. The structure and surface morphology of the deposited LDH/polymers films were examined by X-ray diffraction, Fourier transform infra-red spectroscopy, atomic force microscopy and scanning electron microscopy. - Highlights: • Hybrid composites deposited by matrix assisted pulsed laser evaporation (MAPLE). • Mg–Al layered double hydroxides (LDH) and polyethylene glycol (PEG) are used. • Mixtures of PEG1450 and LDH were deposited by MAPLE. • Deposited thin films preserve the properties of the starting material. • The film wettability can be controlled by the amount of PEG.

  9. Roughening Conjugated Polymer Surface for Enhancing the Charge Collection Efficiency of Sequentially Deposited Polymer/Fullerene Photovoltaics

    Directory of Open Access Journals (Sweden)

    Yoonhee Jang

    2015-08-01

    Full Text Available A method that enables the formation of a rough nano-scale surface for conjugated polymers is developed through the utilization of a polymer chain ordering agent (OA. 1-Chloronaphthalene (1-CN is used as the OA for the poly(3-hexylthiophene-2,5-diyl (P3HT layer. The addition of 1-CN to the P3HT solution improves the chain ordering of the P3HT during the film formation process and increases the surface roughness of the P3HT film compared to the film prepared without 1-CN. The roughened surface of the P3HT film is utilized to construct a P3HT/fullerene bilayer organic photovoltaic (OPV by sequential solution deposition (SqSD without thermal annealing process. The power conversion efficiency (PCE of the SqSD-processed OPV utilizing roughened P3HT layer is 25% higher than that utilizing a plain P3HT layer. It is revealed that the roughened surface of the P3HT increases the heterojunction area at the P3HT/fullerene interface and this resulted in improved internal charge collection efficiency, as well as light absorption efficiency. This method proposes a novel way to improve the PCE of the SqSD-processed OPV, which can be applied for OPV utilizing low band gap polymers. In addition, this method allows for the reassessment of polymers, which have shown insufficient performance in the BSD process.

  10. Coulombic charge ice

    Science.gov (United States)

    McClarty, P. A.; O'Brien, A.; Pollmann, F.

    2014-05-01

    We consider a classical model of charges ±q on a pyrochlore lattice in the presence of long-range Coulomb interactions. This model first appeared in the early literature on charge order in magnetite [P. W. Anderson, Phys. Rev. 102, 1008 (1956), 10.1103/PhysRev.102.1008]. In the limit where the interactions become short ranged, the model has a ground state with an extensive entropy and dipolar charge-charge correlations. When long-range interactions are introduced, the exact degeneracy is broken. We study the thermodynamics of the model and show the presence of a correlated charge liquid within a temperature window in which the physics is well described as a liquid of screened charged defects. The structure factor in this phase, which has smeared pinch points at the reciprocal lattice points, may be used to detect charge ice experimentally. In addition, the model exhibits fractionally charged excitations ±q/2 which are shown to interact via a 1/r potential. At lower temperatures, the model exhibits a transition to a long-range ordered phase. We are able to treat the Coulombic charge ice model and the dipolar spin ice model on an equal footing by mapping both to a constrained charge model on the diamond lattice. We find that states of the two ice models are related by a staggering field which is reflected in the energetics of these two models. From this perspective, we can understand the origin of the spin ice and charge ice ground states as coming from a dipolar model on a diamond lattice. We study the properties of charge ice in an external electric field, finding that the correlated liquid is robust to the presence of a field in contrast to the case of spin ice in a magnetic field. Finally, we comment on the transport properties of Coulombic charge ice in the correlated liquid phase.

  11. Interfacial charge trapping in the polymer solar cells and its elimination by solvent annealing

    Directory of Open Access Journals (Sweden)

    A. K. Chauhan

    2016-09-01

    Full Text Available The PCDTBT:PCBM solar cells were fabricated adopting a tandem layer approach to investigate the critical issues of charge trapping, radiation absorption, and efficiency in polymer solar cells. This layered structure was found to be a source of charge trapping which was identified and confirmed by impedance spectroscopy. The low efficiency in multilayered structures was related to trapping of photo-generated carriers and low carrier mobility, and thus an increased recombination. Solvent annealing of the structures in tetrahydrofuran vapors was found beneficial in homogenizing the active layer, dissolving additional interfaces, and elimination of charge traps which improved the carrier mobilities and eventually the device efficiencies.

  12. Ultracold Atoms in a Square Lattice with Spin-Orbit Coupling: Charge Order, Superfluidity, and Topological Signatures

    Science.gov (United States)

    Rosenberg, Peter; Shi, Hao; Zhang, Shiwei

    2017-12-01

    We present an ab initio, numerically exact study of attractive fermions in square lattices with Rashba spin-orbit coupling. The ground state of this system is a supersolid, with coexisting charge and superfluid order. The superfluid is composed of both singlet and triplet pairs induced by spin-orbit coupling. We perform large-scale calculations using the auxiliary-field quantum Monte Carlo method to provide the first full, quantitative description of the charge, spin, and pairing properties of the system. In addition to characterizing the exotic physics, our results will serve as essential high-accuracy benchmarks for the intense theoretical and especially experimental efforts in ultracold atoms to realize and understand an expanding variety of quantum Hall and topological superconductor systems.

  13. Interplay Between Side Chain Pattern, Polymer Aggregation, and Charge Carrier Dynamics in PBDTTPD:PCBM Bulk-Heterojunction Solar Cells

    KAUST Repository

    Dyer-Smith, Clare

    2015-05-01

    Poly(benzo[1,2-b:4,5-b′]dithiophene–alt–thieno[3,4-c]pyrrole-4,6-dione) (PBDTTPD) polymer donors with linear side-chains yield bulk-heterojunction (BHJ) solar cell power conversion efficiencies (PCEs) of about 4% with phenyl-C71-butyric acid methyl ester (PC71BM) as the acceptor, while a PBDTTPD polymer with a combination of branched and linear substituents yields a doubling of the PCE to 8%. Using transient optical spectroscopy it is shown that while the exciton dissociation and ultrafast charge generation steps are not strongly affected by the side chain modifications, the polymer with branched side chains exhibits a decreased rate of nongeminate recombination and a lower fraction of sub-nanosecond geminate recombination. In turn the yield of long-lived charge carriers increases, resulting in a 33% increase in short circuit current (J sc). In parallel, the two polymers show distinct grazing incidence X-ray scattering spectra indicative of the presence of stacks with different orientation patterns in optimized thin-film BHJ devices. Independent of the packing pattern the spectroscopic data also reveals the existence of polymer aggregates in the pristine polymer films as well as in both blends which trap excitons and hinder their dissociation.

  14. Enhancement of charge-transport characteristics in polymeric films using polymer brushes

    DEFF Research Database (Denmark)

    Whiting, G.L.; Snaith, H.J.; Khodabakhsh, S.

    2006-01-01

    We show that charge-transporting polymer chains in the brush conformation can be synthesized from a variety of substrates of interest, displaying a high degree of stretching and showing up to a 3 orders of magnitude increase in current density normal to the substrate as compared with a spin......-coated film. These nanostructured polymeric films may prove to be suitable for electronic devices based on molecular semiconductors as current fabrication techniques often provide little control over film structure....

  15. Performance enhancement in p-channel charge-trapping flash memory devices with Si/Ge super-lattice channel and band-to-band tunneling induced hot-electron injection

    International Nuclear Information System (INIS)

    Liu, Li-Jung; Chang-Liao, Kuei-Shu; Jian, Yi-Chuen; Wang, Tien-Ko; Tsai, Ming-Jinn

    2013-01-01

    P-channel charge-trapping flash memory devices with Si, SiGe, and Si/Ge super-lattice channel are investigated in this work. A Si/Ge super-lattice structure with extremely low roughness and good crystal structure is obtained by precisely controlling the epitaxy thickness of Ge layer. Both programming and erasing (P/E) speeds are significantly improved by employing this Si/Ge super-lattice channel. Moreover, satisfactory retention and excellent endurance characteristics up to 10 6 P/E cycles with 3.8 V memory window show that the degradation on reliability properties is negligible when super-lattice channel is introduced. - Highlights: ► A super-lattice structure is proposed to introduce more Ge content into channel. ► Super-lattice structure possesses low roughness and good crystal structure. ► P-channel flash devices with Si, SiGe, and super-lattice channel are investigated. ► Programming/erasing speeds are significantly improved. ► Reliability properties can be kept for device with super-lattice channel

  16. Effects of Confinement on Microstructure and Charge Transport in High Performance Semicrystalline Polymer Semiconductors

    KAUST Repository

    Himmelberger, Scott

    2012-11-23

    The film thickness of one of the most crystalline and highest performing polymer semiconductors, poly(2,5-bis(3-tetradecylthiophen-2-yl)thieno[3,2-b] thiophene) (PBTTT), is varied in order to determine the effects of interfaces and confinement on the microstructure and performance in organic field effect transistors (OFETs). Crystalline texture and overall film crystallinity are found to depend strongly on film thickness and thermal processing. The angular distribution of crystallites narrows upon both a decrease in film thickness and thermal annealing. These changes in the film microstructure are paired with thin-film transistor characterization and shown to be directly correlated with variations in charge carrier mobility. Charge transport is shown to be governed by film crystallinity in films below 20 nm and by crystalline orientation for thicker films. An optimal thickness is found for PBTTT at which the mobility is maximized in unannealed films and where mobility reaches a plateau at its highest value for annealed films. The effects of confinement on the morphology and charge transport properties of poly(2,5-bis(3-tetradecylthiophen-2-yl) thieno[3,2-b]thiophene) (PBTTT) are studied using quantitative X-ray diffraction and field-effect transistor measurements. Polymer crystallinity is found to limit charge transport in the thinnest films while crystalline texture and intergrain connectivity modulate carrier mobility in thicker films. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  17. Effects of Confinement on Microstructure and Charge Transport in High Performance Semicrystalline Polymer Semiconductors

    KAUST Repository

    Himmelberger, Scott; Dacuñ a, Javier; Rivnay, Jonathan; Jimison, Leslie H.; McCarthy-Ward, Thomas; Heeney, Martin; McCulloch, Iain; Toney, Michael F.; Salleo, Alberto

    2012-01-01

    The film thickness of one of the most crystalline and highest performing polymer semiconductors, poly(2,5-bis(3-tetradecylthiophen-2-yl)thieno[3,2-b] thiophene) (PBTTT), is varied in order to determine the effects of interfaces and confinement on the microstructure and performance in organic field effect transistors (OFETs). Crystalline texture and overall film crystallinity are found to depend strongly on film thickness and thermal processing. The angular distribution of crystallites narrows upon both a decrease in film thickness and thermal annealing. These changes in the film microstructure are paired with thin-film transistor characterization and shown to be directly correlated with variations in charge carrier mobility. Charge transport is shown to be governed by film crystallinity in films below 20 nm and by crystalline orientation for thicker films. An optimal thickness is found for PBTTT at which the mobility is maximized in unannealed films and where mobility reaches a plateau at its highest value for annealed films. The effects of confinement on the morphology and charge transport properties of poly(2,5-bis(3-tetradecylthiophen-2-yl) thieno[3,2-b]thiophene) (PBTTT) are studied using quantitative X-ray diffraction and field-effect transistor measurements. Polymer crystallinity is found to limit charge transport in the thinnest films while crystalline texture and intergrain connectivity modulate carrier mobility in thicker films. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  18. Dynamics and relaxation of charge carriers in poly(methylmethacrylate)-lithium salt based polymer electrolytes plasticized with ethylene carbonate

    Science.gov (United States)

    Pal, P.; Ghosh, A.

    2016-07-01

    In this paper, we have studied the dynamics and relaxation of charge carriers in poly(methylmethacrylate)-lithium salt based polymer electrolytes plasticized with ethylene carbonate. Structural and thermal properties have been examined using X-ray diffraction and differential scanning calorimetry, respectively. We have analyzed the complex conductivity spectra by using power law model coupled with the contribution of electrode polarization at low frequencies and high temperatures. The temperature dependence of the ionic conductivity and crossover frequency exhibits Vogel-Tammann-Fulcher type behavior indicating a strong coupling between the ionic and the polymer chain segmental motions. The scaling of the ac conductivity indicates that relaxation dynamics of charge carriers follows a common mechanism for all temperatures and ethylene carbonate concentrations. The analysis of the ac conductivity also shows the existence of a nearly constant loss in these polymer electrolytes at low temperatures and high frequencies. The fraction of free anions and ion pairs in polymer electrolyte have been obtained from the analysis of Fourier transform infrared spectra. It is observed that these quantities influence the behavior of the composition dependence of the ionic conductivity.

  19. Dynamics and relaxation of charge carriers in poly(methylmethacrylate)-lithium salt based polymer electrolytes plasticized with ethylene carbonate

    Energy Technology Data Exchange (ETDEWEB)

    Pal, P.; Ghosh, A., E-mail: sspag@iacs.res.in [Department of Solid State Physics, Indian Association for the Cultivation of Science, Jadavpur, Kolkata 700032 (India)

    2016-07-28

    In this paper, we have studied the dynamics and relaxation of charge carriers in poly(methylmethacrylate)-lithium salt based polymer electrolytes plasticized with ethylene carbonate. Structural and thermal properties have been examined using X-ray diffraction and differential scanning calorimetry, respectively. We have analyzed the complex conductivity spectra by using power law model coupled with the contribution of electrode polarization at low frequencies and high temperatures. The temperature dependence of the ionic conductivity and crossover frequency exhibits Vogel-Tammann-Fulcher type behavior indicating a strong coupling between the ionic and the polymer chain segmental motions. The scaling of the ac conductivity indicates that relaxation dynamics of charge carriers follows a common mechanism for all temperatures and ethylene carbonate concentrations. The analysis of the ac conductivity also shows the existence of a nearly constant loss in these polymer electrolytes at low temperatures and high frequencies. The fraction of free anions and ion pairs in polymer electrolyte have been obtained from the analysis of Fourier transform infrared spectra. It is observed that these quantities influence the behavior of the composition dependence of the ionic conductivity.

  20. Three-Dimensional Printing Hollow Polymer Template-Mediated Graphene Lattices with Tailorable Architectures and Multifunctional Properties.

    Science.gov (United States)

    Zhang, Qiangqiang; Zhang, Feng; Xu, Xiang; Zhou, Chi; Lin, Dong

    2018-02-27

    It is a significant challenge to concurrently achieve scalable fabrication of graphene aerogels with three-dimensional (3D) tailorable architectures (e.g., lattice structure) and controllable manipulation of microstructures on the multiscale. Herein, we highlight 3D graphene lattices (GLs) with complex engineering architectures that were delicately designed and manufactured via 3D stereolithography printed hollow polymer template-mediated hydrothermal process coupled with freeze-drying strategies. The resulting GLs with overhang beams and columns show a 3D geometric configuration with hollow-carved features at the macroscale, while the construction elements of graphene cellular on the microscale exhibit a well-ordered and honeycomb-like microstructure with high porosity. These GLs demonstrate multifunctional properties with robust structure, high electrical conductivity, low thermal conductivity, and superior absorption capacitance of organic solvents. Moreover, the GLs were utilized as a subtle sensor for the fast detection of chemical agents. Aforementioned superior properties of GLs confirm that the combination of 3D tailorable manipulation and self-organization design of structures on the multiscale is an effective strategy for the scalable fabrication of advanced multifunctional graphene monoliths, suggesting their promising applications as chemical detection sensors, environmental remediation absorbers, conductive electrodes, and engineering metamaterials.

  1. Formation of a ground-state charge-transfer complex in Polyfluorene//[6,6]-Phenyl-C61 butyric acid methyl ester (PCBM) blend films and its role in the function of polymer/PCBM solar cells

    Energy Technology Data Exchange (ETDEWEB)

    Benson-Smith, J.J.; Bradley, D.D.C.; Nelson, J. [Department of Physics, Imperial College London, London SW7 2BW (United Kingdom); Goris, L.; Vandewal, K.; Haenen, K.; Manca, J.V.; Vanderzande, D. [Institute for Materials Research, Limburgs Universitair Centrum, Wetenschapspark 1, 3590 Diepenbeek (Belgium)

    2007-02-12

    Evidence is presented for the formation of a weak ground-state charge-transfer complex in the blend films of poly[9,9-dioctylfluorene-co-N-(4-methoxyphenyl)diphenylamine] polymer (TFMO) and [6,6]-phenyl-C{sub 61} butyric acid methyl ester (PCBM), using photothermal deflection spectroscopy (PDS) and photoluminescence (PL) spectroscopy. Comparison of this polymer blend with other polyfluorene polymer/PCBM blends shows that the appearance of this ground-state charge-transfer complex is correlated to the ionization potential of the polymer, but not to the optical gap of the polymer or the surface morphology of the blend film. Moreover, the polymer/PCBM blend films in which this charge-transfer complex is observed also exhibit efficient photocurrent generation in photovoltaic devices, suggesting that the charge-transfer complex may be involved in charge separation. Possible mechanisms for this charge-transfer state formation are discussed as well as the significance of this finding to the understanding and optimization of polymer blend solar cells. (Abstract Copyright [2007], Wiley Periodicals, Inc.)

  2. Lattice relaxation theory of localized excitations in quasi-one-dimensional systems

    International Nuclear Information System (INIS)

    Wang Chuilin; Su Zhaobin; Yu Lu.

    1993-04-01

    The lattice relaxation theory developed earlier by Su and Yu for solitons and polarons in conducting polymers is applied to systems with both electron-phonon and electron-electron interactions, described by a single band Peierls-Hubbard model. The localized excitations in the competing bond-order-wave (BOW), charge-density-wave (CDW) and spin-density-wave (SDW) systems show interesting new features in their dynamics. In particular, a non-monotonic dependence of the relaxation rate on the coupling strength is predicted from the theory. The possible connection of this effect with photo-luminescence experiments is discussed. Similar phenomena may occur in other quasi-one-dimensional systems as well. (author). 21 refs, 4 figs

  3. Change of lattice parameters in highly disperse nickel powders

    International Nuclear Information System (INIS)

    Gamarnik, M.Ya.

    1991-01-01

    A monotonous increase of the lattice parameters with the decrease of particle size is established by an X-ray study for highly disperse nickel powders in the interval of sizes from 4.9 to 35 nm. The relative changes of lattice parameters are from 4.9x10 -3 ±5x10 -4 up to 3x10 -4 ±1x10 -4 . The effect is explained by the decrease of the intracrystalline pressure in small particles stipulated by electrostatic interaction of the elements of crystal charge lattice. A calculated dependence of the lattice parameters which agrees with experimental curve is obtained in the framework of the model suggested by the charge lattice represented by an ion-electron lattice of positive ions and collectivized electrons with regard of the lattice of atomic neutral cores (the contribution of the latter is proved very small as found from the calculations). (orig.)

  4. Statistical thermodynamics of equilibrium polymers at interfaces

    NARCIS (Netherlands)

    Gucht, van der J.; Besseling, N.A.M.

    2002-01-01

    The behavior of a solution of equilibrium polymers (or living polymers) at an interface is studied, using a Bethe-Guggenheim lattice model for molecules with orientation dependent interactions. The density profile of polymers and the chain length distribution are calculated. For equilibrium polymers

  5. Charge orders in organic charge-transfer salts

    International Nuclear Information System (INIS)

    Kaneko, Ryui; Valentí, Roser; Tocchio, Luca F; Becca, Federico

    2017-01-01

    Motivated by recent experimental suggestions of charge-order-driven ferroelectricity in organic charge-transfer salts, such as κ -(BEDT-TTF) 2 Cu[N(CN) 2 ]Cl, we investigate magnetic and charge-ordered phases that emerge in an extended two-orbital Hubbard model on the anisotropic triangular lattice at 3/4 filling. This model takes into account the presence of two organic BEDT-TTF molecules, which form a dimer on each site of the lattice, and includes short-range intramolecular and intermolecular interactions and hoppings. By using variational wave functions and quantum Monte Carlo techniques, we find two polar states with charge disproportionation inside the dimer, hinting to ferroelectricity. These charge-ordered insulating phases are stabilized in the strongly correlated limit and their actual charge pattern is determined by the relative strength of intradimer to interdimer couplings. Our results suggest that ferroelectricity is not driven by magnetism, since these polar phases can be stabilized also without antiferromagnetic order and provide a possible microscopic explanation of the experimental observations. In addition, a conventional dimer-Mott state (with uniform density and antiferromagnetic order) and a nonpolar charge-ordered state (with charge-rich and charge-poor dimers forming a checkerboard pattern) can be stabilized in the strong-coupling regime. Finally, when electron–electron interactions are weak, metallic states appear, with either uniform charge distribution or a peculiar 12-site periodicity that generates honeycomb-like charge order. (paper)

  6. Ultrafast Charge and Triplet State Formation in Diketopyrrolopyrrole Low Band Gap Polymer/Fullerene Blends: Influence of Nanoscale Morphology of Organic Photovoltaic Materials on Charge Recombination to the Triplet State

    Directory of Open Access Journals (Sweden)

    René M. Williams

    2017-01-01

    Full Text Available Femtosecond transient absorption spectroscopy of thin films of two types of morphologies of diketopyrrolopyrrole low band gap polymer/fullerene-adduct blends is presented and indicates triplet state formation by charge recombination, an important loss channel in organic photovoltaic materials. At low laser fluence (approaching solar intensity charge formation characterized by a 1350 nm band (in ~250 fs dominates in the two PDPP-PCBM blends with different nanoscale morphologies and these charges recombine to form a local polymer-based triplet state on the sub-ns timescale (in ~300 and ~900 ps indicated by an 1100 nm absorption band. The rate of triplet state formation is influenced by the morphology. The slower rate of charge recombination to the triplet state (in ~900 ps belongs to a morphology that results in a higher power conversion efficiency in the corresponding device. Nanoscale morphology not only influences interfacial area and conduction of holes and electrons but also influences the mechanism of intersystem crossing (ISC. We present a model that correlates morphology to the exchange integral and fast and slow mechanisms for ISC (SOCT-ISC and H-HFI-ISC. For the pristine polymer, a flat and unstructured singlet-singlet absorption spectrum (between 900 and 1400 nm and a very minor triplet state formation (5% are observed at low laser fluence.

  7. Establishment of cell lines from adult T-cell leukemia cells dependent on negatively charged polymers.

    Science.gov (United States)

    Kagami, Yoshitoyo; Uchiyama, Susumu; Kato, Harumi; Okada, Yasutaka; Seto, Masao; Kinoshita, Tomohiro

    2017-07-05

    Growing adult T-cell leukemia/lymphoma (ATLL) cells in vitro is difficult. Here, we examined the effects of static electricity in the culture medium on the proliferation of ATLL cells. Six out of 10 ATLL cells did not proliferate in vitro and thus had to be cultured in a medium containing negatively charged polymers. In the presence of poly-γ-glutamic acid (PGA) or chondroitin sulfate (CDR), cell lines (HKOX3-PGA, HKOX3-CDR) were established from the same single ATLL case using interleukin (IL)-2, IL-4, and feeder cells expressing OX40L (OX40L + HK). Dextran sulfate inhibited growth in both HKOX3 cell lines. Both PGA and OX40L + HK were indispensable for HKOX3-PGA growth, but HKOX3-CDR could proliferate in the presence of CDR or OX40L + HK alone. Thus, the specific action of each negatively charged polymer promoted the growth of specific ATLL cells in vitro.

  8. Ion conducting interpenetrated lattices for lithium generators; Reseaux interpenetres conducteurs ioniques pour generateurs au lithium

    Energy Technology Data Exchange (ETDEWEB)

    Grosz, M.; Boileau, S. [College de France, 75 - Paris (France); Guegan, P.; Cheradame, H. [Centre National de la Recherche Scientifique (CNRS), 94 - Thiais (France). LPCB; Deshayes, A. [CNET, 92 - Issy-les-Moulineaux (France)

    1996-12-31

    Interpenetrated lattices (IPL) are combinations of reticulated polymers linked together by permanent crisscross. This structure is well-adapted to combined highly incompatible pairs of polymers. The in-situ sequential method has been applied successfully to the synthesis of ethylene poly-oxides / poly-siloxanes IPLs. The results concerning the preparation of such lattices and their behaviour as solid polymer electrolytes are presented in this paper. (J.S.) 24 refs.

  9. Ion conducting interpenetrated lattices for lithium generators; Reseaux interpenetres conducteurs ioniques pour generateurs au lithium

    Energy Technology Data Exchange (ETDEWEB)

    Grosz, M; Boileau, S [College de France, 75 - Paris (France); Guegan, P; Cheradame, H [Centre National de la Recherche Scientifique (CNRS), 94 - Thiais (France). LPCB; Deshayes, A [CNET, 92 - Issy-les-Moulineaux (France)

    1997-12-31

    Interpenetrated lattices (IPL) are combinations of reticulated polymers linked together by permanent crisscross. This structure is well-adapted to combined highly incompatible pairs of polymers. The in-situ sequential method has been applied successfully to the synthesis of ethylene poly-oxides / poly-siloxanes IPLs. The results concerning the preparation of such lattices and their behaviour as solid polymer electrolytes are presented in this paper. (J.S.) 24 refs.

  10. Entanglements in Marginal Solutions: A Means of Tuning Pre-Aggregation of Conjugated Polymers with Positive Implications for Charge Transport

    KAUST Repository

    Hu, Hanlin

    2015-06-17

    The solution-processing of conjugated polymers, just like commodity polymers, is subject to solvent and molecular weight-dependent solubility, interactions and chain entanglements within the polymer, all of which can influence the crystallization and microstructure development in semi-crystalline polymers and consequently affect charge transport and optoelectronic properties. Disentanglement of polymer chains in marginal solvents was reported to work via ultrasonication, facilitating the formation of photophysically ordered polymer aggregates. In this contribution, we explore how a wide range of technologically relevant solvents and formulations commonly used in organic electronics influence chain entanglement and the aggregation behaviour of P3HT using a combination of rheological and spectrophotometric measurements. The specific viscosity of the solution offers an excellent indication of the degree of entanglements in the solution, which is found to be related to the solubility of P3HT in a given solvent. Moreover, deliberately disentangling the solution in the presence of solvophobic driving forces, leads consistently to formation of photophysically visible aggregates which is indicative of local and perhaps long range order in the solute. We show for a broad range of solvents and molecular weights that disentanglement ultimately leads to significant ordering of the polymer in the solid state and a commensurate increase in charge transport properties. In doing so we demonstrate a remarkable ability to tune the microstructure which has important implications for transport properties. We discuss its potential implications in the context of organic photovoltaics.

  11. Entanglements in Marginal Solutions: A Means of Tuning Pre-Aggregation of Conjugated Polymers with Positive Implications for Charge Transport

    KAUST Repository

    Hu, Hanlin; Zhao, Kui; Fernandes, Nikhil J.; Boufflet, Pierre; Bannock, James Henry; Yu, Liyang; de Mello, John C; Stingelin, Natalie; Heeney, Martin; Giannelis, Emmanuel P.; Amassian, Aram

    2015-01-01

    The solution-processing of conjugated polymers, just like commodity polymers, is subject to solvent and molecular weight-dependent solubility, interactions and chain entanglements within the polymer, all of which can influence the crystallization and microstructure development in semi-crystalline polymers and consequently affect charge transport and optoelectronic properties. Disentanglement of polymer chains in marginal solvents was reported to work via ultrasonication, facilitating the formation of photophysically ordered polymer aggregates. In this contribution, we explore how a wide range of technologically relevant solvents and formulations commonly used in organic electronics influence chain entanglement and the aggregation behaviour of P3HT using a combination of rheological and spectrophotometric measurements. The specific viscosity of the solution offers an excellent indication of the degree of entanglements in the solution, which is found to be related to the solubility of P3HT in a given solvent. Moreover, deliberately disentangling the solution in the presence of solvophobic driving forces, leads consistently to formation of photophysically visible aggregates which is indicative of local and perhaps long range order in the solute. We show for a broad range of solvents and molecular weights that disentanglement ultimately leads to significant ordering of the polymer in the solid state and a commensurate increase in charge transport properties. In doing so we demonstrate a remarkable ability to tune the microstructure which has important implications for transport properties. We discuss its potential implications in the context of organic photovoltaics.

  12. Irrational Charge from Topological Order

    Science.gov (United States)

    Moessner, R.; Sondhi, S. L.

    2010-10-01

    Topological or deconfined phases of matter exhibit emergent gauge fields and quasiparticles that carry a corresponding gauge charge. In systems with an intrinsic conserved U(1) charge, such as all electronic systems where the Coulombic charge plays this role, these quasiparticles are also characterized by their intrinsic charge. We show that one can take advantage of the topological order fairly generally to produce periodic Hamiltonians which endow the quasiparticles with continuously variable, generically irrational, intrinsic charges. Examples include various topologically ordered lattice models, the three-dimensional resonating valence bond liquid on bipartite lattices as well as water and spin ice. By contrast, the gauge charges of the quasiparticles retain their quantized values.

  13. Charge photogeneration and transport in side-chain carbazole polymers and co-polymers

    KAUST Repository

    Li, Huawei; Termine, Roberto; Godbert, Nicolas; Angiolini, Luigi; Giorgini, Loris; Golemme, Attilio

    2011-01-01

    The photoconductivity, hole mobility and charge photogeneration efficiency of a series of side-chain carbazole homopolymers and copolymers (with azo side-chains) have been investigated. Cyclic voltammetry measurement of frontier orbitals energies show that the HOMO energy is determined by the nature and the position of attachment of the linker between the main chain and the carbazole, the azo-moiety being not relevant in this respect. Hole mobility is not influenced by the HOMO energy but seems to depend on the degree of conformational mobility of the side-chains, reaching values of the order of 10-3cm2V-1s-1 in the best cases. The HOMO energy is instead extremely important when considering photogeneration efficiency, that can change by 10 orders of magnitude depending on the density of the carbazole side-chains in co-polymers and on the linker nature and attachment position. © 2011 Elsevier B.V. All rights reserved.

  14. Charge photogeneration and transport in side-chain carbazole polymers and co-polymers

    KAUST Repository

    Li, Huawei

    2011-07-01

    The photoconductivity, hole mobility and charge photogeneration efficiency of a series of side-chain carbazole homopolymers and copolymers (with azo side-chains) have been investigated. Cyclic voltammetry measurement of frontier orbitals energies show that the HOMO energy is determined by the nature and the position of attachment of the linker between the main chain and the carbazole, the azo-moiety being not relevant in this respect. Hole mobility is not influenced by the HOMO energy but seems to depend on the degree of conformational mobility of the side-chains, reaching values of the order of 10-3cm2V-1s-1 in the best cases. The HOMO energy is instead extremely important when considering photogeneration efficiency, that can change by 10 orders of magnitude depending on the density of the carbazole side-chains in co-polymers and on the linker nature and attachment position. © 2011 Elsevier B.V. All rights reserved.

  15. Modelling of charge carrier transport in conjugated polymers doped by polar additives

    Czech Academy of Sciences Publication Activity Database

    Toman, Petr; Nešpůrek, Stanislav; Bartkowiak, W.

    2009-01-01

    Roč. 27, č. 3 (2009), s. 797-812 ISSN 0137-1339. [International Conference on Electrical and Related Properties of Organic Solids /11./. Piechowice, 13.07.2008-17.07.2008] R&D Projects: GA ČR GA203/06/0285; GA AV ČR KAN400720701; GA MŠk MEB050815 Institutional research plan: CEZ:AV0Z40500505 Keywords : conjugated polymers * charge carrier transport * molecular electronics Subject RIV: CD - Macromolecular Chemistry Impact factor: 0.384, year: 2009

  16. Small interfering RNA delivery through positively charged polymer nanoparticles

    International Nuclear Information System (INIS)

    Dragoni, Luca; Cesana, Alberto; Moscatelli, Davide; Ferrari, Raffaele; Morbidelli, Massimo; Lupi, Monica; Falcetta, Francesca; Ubezio, Paolo; D’Incalci, Maurizio

    2016-01-01

    Small interfering RNA (siRNA) is receiving increasing attention with regard to the treatment of many genetic diseases, both acquired and hereditary, such as cancer and diabetes. Being a high molecular weight (MW) polyanion, siRNA is not able to cross a cell membrane, and in addition it is unstable in physiological conditions. Accordingly, a biocompatible nanocarrier able to deliver siRNA into cells is needed. In this work, we synthesized biocompatible positively charged nanoparticles (NPs) following a two-step process that involves ring opening polymerization (ROP) and emulsion free radical polymerization (EFRP). Firstly, we proved the possibility of fine tuning the NPs’ characteristics (e.g. size and surface charge) by changing the synthetic process parameters. Then the capability in loading and delivering undamaged siRNA into a cancer cell cytoplasm has been shown. This latter process occurs through the biodegradation of the polymer constituting the NPs, whose kinetics can be tuned by adjusting the polymer’s MW. Finally, the ability of NPs to carry siRNA inside the cells in order to inhibit their target gene has been demonstrated using green flourescent protein positive cells. (paper)

  17. Self-assembly and glass-formation in a lattice model of telechelic polymer melts: Influence of stiffness of the sticky bonds

    Energy Technology Data Exchange (ETDEWEB)

    Xu, Wen-Sheng, E-mail: wsxu@uchicago.edu [James Franck Institute, The University of Chicago, Chicago, Illinois 60637 (United States); Freed, Karl F., E-mail: freed@uchicago.edu [James Franck Institute, The University of Chicago, Chicago, Illinois 60637 (United States); Department of Chemistry, The University of Chicago, Chicago, Illinois 60637 (United States)

    2016-06-07

    Telechelic polymers are chain macromolecules that may self-assemble through the association of their two mono-functional end groups (called “stickers”). A deep understanding of the relation between microscopic molecular details and the macroscopic physical properties of telechelic polymers is important in guiding the rational design of telechelic polymer materials with desired properties. The lattice cluster theory (LCT) for strongly interacting, self-assembling telechelic polymers provides a theoretical tool that enables establishing the connections between important microscopic molecular details of self-assembling polymers and their bulk thermodynamics. The original LCT for self-assembly of telechelic polymers considers a model of fully flexible linear chains [J. Dudowicz and K. F. Freed, J. Chem. Phys. 136, 064902 (2012)], while our recent work introduces a significant improvement to the LCT by including a description of chain semiflexibility for the bonds within each individual telechelic chain [W.-S. Xu and K. F. Freed, J. Chem. Phys. 143, 024901 (2015)], but the physically associative (or called “sticky”) bonds between the ends of the telechelics are left as fully flexible. Motivated by the ubiquitous presence of steric constraints on the association of real telechelic polymers that impart an additional degree of bond stiffness (or rigidity), the present paper further extends the LCT to permit the sticky bonds to be semiflexible but to have a stiffness differing from that within each telechelic chain. An analytical expression for the Helmholtz free energy is provided for this model of linear telechelic polymer melts, and illustrative calculations demonstrate the significant influence of the stiffness of the sticky bonds on the self-assembly and thermodynamics of telechelic polymers. A brief discussion is also provided for the impact of self-assembly on glass-formation by combining the LCT description for this extended model of telechelic polymers with

  18. Self-assembly and glass-formation in a lattice model of telechelic polymer melts: Influence of stiffness of the sticky bonds

    International Nuclear Information System (INIS)

    Xu, Wen-Sheng; Freed, Karl F.

    2016-01-01

    Telechelic polymers are chain macromolecules that may self-assemble through the association of their two mono-functional end groups (called “stickers”). A deep understanding of the relation between microscopic molecular details and the macroscopic physical properties of telechelic polymers is important in guiding the rational design of telechelic polymer materials with desired properties. The lattice cluster theory (LCT) for strongly interacting, self-assembling telechelic polymers provides a theoretical tool that enables establishing the connections between important microscopic molecular details of self-assembling polymers and their bulk thermodynamics. The original LCT for self-assembly of telechelic polymers considers a model of fully flexible linear chains [J. Dudowicz and K. F. Freed, J. Chem. Phys. 136, 064902 (2012)], while our recent work introduces a significant improvement to the LCT by including a description of chain semiflexibility for the bonds within each individual telechelic chain [W.-S. Xu and K. F. Freed, J. Chem. Phys. 143, 024901 (2015)], but the physically associative (or called “sticky”) bonds between the ends of the telechelics are left as fully flexible. Motivated by the ubiquitous presence of steric constraints on the association of real telechelic polymers that impart an additional degree of bond stiffness (or rigidity), the present paper further extends the LCT to permit the sticky bonds to be semiflexible but to have a stiffness differing from that within each telechelic chain. An analytical expression for the Helmholtz free energy is provided for this model of linear telechelic polymer melts, and illustrative calculations demonstrate the significant influence of the stiffness of the sticky bonds on the self-assembly and thermodynamics of telechelic polymers. A brief discussion is also provided for the impact of self-assembly on glass-formation by combining the LCT description for this extended model of telechelic polymers with

  19. The effect of polymer size and charge of molecules on permeation through synovial membrane and accumulation in hyaline articular cartilage.

    Science.gov (United States)

    Sterner, B; Harms, M; Wöll, S; Weigandt, M; Windbergs, M; Lehr, C M

    2016-04-01

    The treatment of joint related diseases often involves direct intra-articular injections. For rational development of novel delivery systems with extended residence time in the joint, detailed understanding of transport and retention phenomena within the joint is mandatory. This work presents a systematic study on the in vitro permeation, penetration and accumulation of model polymers with differing charges and molecular weights in bovine joint tissue. Permeation experiments with bovine synovial membrane were performed with PEG polymers (6-200 kDa) and methylene blue in customized diffusion chambers. For polyethylene glycol, 2-fold (PEG 6 kDa), 3-fold (PEG 10 kDa) and 13-fold (PEG 35 kDa) retention by the synovial membrane in reference to the small molecule methylene blue was demonstrated. No PEG 200 kDa was found in the acceptor in detectable amounts after 48 h. This showed the potential for a distinct extension of joint residence times by increasing molecular weights. In addition, experiments with bovine cartilage tissue were conducted. The ability for positively charged, high molecular weight chitosans and HEMA-Co-TMAP (HCT) polymers (up to 233 kDa) to distribute throughout the entire cartilage matrix was demonstrated. In contrast, a distribution into cartilage was not observed for neutral PEG polymers (6-200 kDa). Furthermore, the positive charge density of different compounds (chitosan, HEMA-Co-TMAP, methylene blue, MSC C1 (neutral NCE) and MSC D1 (positively charged NCE) was found to correlate with their accumulation in bovine cartilage tissue. In summary, the results offer pre-clinical in vitro data, indicating that the modification of molecular size and charge of a substance has the potential to decelerate its clearance through the synovial membrane and to promote accumulation inside the cartilage matrix. Copyright © 2016 Elsevier B.V. All rights reserved.

  20. Hierarchically Ordered Supramolecular Protein-Polymer Composites with Thermoresponsive Properties

    Directory of Open Access Journals (Sweden)

    Salla Välimäki

    2015-05-01

    Full Text Available Synthetic macromolecules that can bind and co-assemble with proteins are important for the future development of biohybrid materials. Active systems are further required to create materials that can respond and change their behavior in response to external stimuli. Here we report that stimuli-responsive linear-branched diblock copolymers consisting of a cationic multivalent dendron with a linear thermoresponsive polymer tail at the focal point, can bind and complex Pyrococcus furiosus ferritin protein cages into crystalline arrays. The multivalent dendron structure utilizes cationic spermine units to bind electrostatically on the surface of the negatively charged ferritin cage and the in situ polymerized poly(di(ethylene glycol methyl ether methacrylate linear block enables control with temperature. Cloud point of the final product was determined with dynamic light scattering (DLS, and it was shown to be approximately 31 °C at a concentration of 150 mg/L. Complexation of the polymer binder and apoferritin was studied with DLS, small-angle X-ray scattering, and transmission electron microscopy, which showed the presence of crystalline arrays of ferritin cages with a face-centered cubic (fcc, \\( Fm\\overline{3}m \\ Bravais lattice where lattice parameter a = 18.6 nm. The complexation process was not temperature dependent but the final complexes had thermoresponsive characteristics with negative thermal expansion.

  1. Supramolecular ionics: electric charge partition within polymers and other non-conducting solids

    Directory of Open Access Journals (Sweden)

    FERNANDO GALEMBECK

    2001-12-01

    Full Text Available Electrostatic phenomena in insulators have been known for the past four centuries, but many related questions are still unanswered, for instance: which are the charge-bearing species in an electrified organic polymer, how are the charges spatially distributed and which is the contribution of the electrically charged domains to the overall polymer properties? New scanning probe microscopies were recently introduced, and these are suitable for the mapping of electric potentials across a solid sample thus providing some answers for the previous questions. In this work, we report results obtained with two of these techniques: scanning electric potential (SEPM and electric force microscopy (EFM. These results were associated to images acquired by using analytical electron microscopy (energy-loss spectroscopy imaging in the transmission electron microscope, ESI-TEM for colloid polymer samples. Together, they show domains with excess electric charges (and potentials extending up to hundreds of nanometers and formed by large clusters of cations or anions, reaching supramolecular dimensions. Domains with excess electric charge were also observed in thermoplastics as well as in silica, polyphosphate and titanium oxide particles. In the case of thermoplastics, the origin of the charges is tentatively assigned to their tribochemistry, oxidation followed by segregation or the Mawell-Wagner-Sillars and Costa Ribeiro effects.A eletrificação de sólidos é conhecida há quatro séculos, mas há muitas questões importantes sobre este assunto, ainda não respondidas: por exemplo, quais são as espécies portadoras de cargas em um polímero isolante eletrificado, como estas cargas estão espacialmente distribuídas e qual é a contribuição destas cargas para as propriedades do polímero? Técnicas microscópicas introduzidas recentemente são apropriadas para o mapeamento de potenciais elétricos ao longo de uma superfície sólida, portanto podem responder a

  2. Release of DNA from polyelectrolyte multilayers fabricated using 'charge-shifting' cationic polymers: tunable temporal control and sequential, multi-agent release.

    Science.gov (United States)

    Sun, Bin; Lynn, David M

    2010-11-20

    We report an approach to the design of multilayered polyelectrolyte thin films (or 'polyelectrolyte multilayers', PEMs) that can be used to provide tunable control over the release of plasmid DNA (or multiple different DNA constructs) from film-coated surfaces. Our approach is based upon methods for the layer-by-layer assembly of DNA-containing thin films, and exploits the properties of a new class of cationic 'charge-shifting' polymers (amine functionalized polymers that undergo gradual changes in net charge upon side chain ester hydrolysis) to provide control over the rates at which these films erode and release DNA. We synthesized two 'charge-shifting' polymers (polymers 1 and 2) containing different side chain structures by ring-opening reactions of poly(2-alkenyl azlactone)s with two different tertiary amine functionalized alcohols (3-dimethylamino-1-propanol and 2-dimethylaminoethanol, respectively). Subsequent characterization revealed large changes in the rates of side chain ester hydrolysis for these two polymers; whereas the half-life for the hydrolysis of the esters in polymer 1 was ~200 days, the half-life for polymer 2 was ~6 days. We demonstrate that these large differences in side chain hydrolysis make possible the design of PEMs that erode and promote the surface-mediated release of DNA either rapidly (e.g., over ~3 days for films fabricated using polymer 2) or slowly (e.g., over ~1 month for films fabricated using polymer 1). We demonstrate further that it is possible to design films with release profiles that are intermediate to these two extremes by fabricating films using solutions containing different mixtures of these two polymers. This approach can thus expand the usefulness of these two polymers and achieve a broader range of DNA release profiles without the need to synthesize polymers with new structures or properties. Finally, we demonstrate that polymers 1 and 2 can be used to fabricate multilayered films with hierarchical structures that

  3. Field effect measurements on charge carrier mobilities in various polymer-fullerene blend compositions

    International Nuclear Information System (INIS)

    Hauff, Elizabeth von; Parisi, Juergen; Dyakonov, Vladimir

    2006-01-01

    In this study we investigated materials typically used in polymer photovoltaics. Field effect measurements were performed in order to determine the hole mobilities in the conjugated polymer poly(3-hexylthiophene) (P3HT) and the electron mobilities in the methanofullerene[6,6]-phenyl C 61 -butyric acid methyl ester (PCBM), and, particularly, in the polymer-fullerene composite blends. Regarding the pure films, electron mobilities in PCBM were found to be in the 10 -2 cm 2 /Vs range, and hole mobilities in P3HT were found to be in the 10 -3 cm2/Vs range. In the PCBM:P3HT blends, it was found that varying the PCBM content in PCBM:P3HT blends led to a steep increase in electron mobility with increasing PCBM content, while the hole mobility was found to slightly decrease with the increasing PCBM concentration. In 2:1 PCBM:P3HT tempered blends, the charge carrier mobilities were found to be roughly balanced, at 10 -3 cm 2 /Vs. For improved electron transport in the blends, tempering was found to be crucial

  4. Confronting fluctuations of conserved charges in central nuclear collisions at the LHC with predictions from Lattice QCD

    CERN Document Server

    Braun-Munzinger, P.; Redlich, K.; Stachel, J.

    2016-01-01

    We construct net baryon number and strangeness susceptibilities as well as correlations between electric charge, strangeness and baryon number from experimental data on the particle production yields at midrapidity of the ALICE Collaboration at CERN. The data were taken in central Pb-Pb collisions at $\\sqrt{s_{\\rm NN}}$~=~2.76~TeV and cover one unit of rapidity. We show that the resulting fluctuations and correlations are consistent with Lattice QCD results at the chiral crossover pseudocritical temperature $T_{c} \\simeq$ 155 MeV. This agreement lends strong support to the assumption that the fireball created in these collisions is of thermal origin and exhibits characteristic properties expected in QCD at the transition from the quark gluon plasma to the hadronic phase. Since Lattice QCD calculations are performed at a baryochemical potential of $\\mu_{B}$ = 0, the comparisons with LHC data are the most direct due to the vanishing baryon transport to midrapidity at these high energies.

  5. Nitric Oxide Detection with Glassy Carbon Electrodes Coated with Charge-different Polymer Films

    Directory of Open Access Journals (Sweden)

    Jianping Lei

    2005-04-01

    Full Text Available Trace amounts of nitric oxide (NO have been determined in aqueous phosphate buffersolutions (pH=7.4 by using a glassy carbon electrode coated with three charge-different polymerfilms. The glassy carbon electrode was coated first with negatively charged Nafion film containingtetrakis(pentafluorophenylporphyrin iron(III chloride (Fe(IIITPFPP as the NO oxidation catalyst,and then with positively charged poly(acrylamide-co-diallyldimethylammonium chloride (PADDAand with neutral poly(dimethylsiloxane (silicone at the outermost layer. This polymer-coatedelectrode showed an excellent selectivity towards NO against possible concomitants in blood such asnitrite, ascorbic acid, uric acid, and dopamine. All current ratios between each concomitant and NOat the cyclic voltammogram was in 10-3 ~ 10-4. This type of electrode showed a detection limit of80 nM for NO. It was speculated from the electrochemical study in methanol that high-valent oxoiron(IV of Fe(TPFPP participated in the catalytic oxidation of NO.

  6. Understanding charge transport and recombination losses in high performance polymer solar cells with non-fullerene acceptors

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Xuning [HEEGER Beijing Research & Development Center; School of Chemistry; Beihang University; Beijing 100191; China; Zuo, Xiaobing [X-ray Science Division; Argonne National Laboratory; Argonne; USA; Xie, Shenkun [HEEGER Beijing Research & Development Center; School of Chemistry; Beihang University; Beijing 100191; China; Yuan, Jianyu [Jiangsu Key Laboratory for Carbon-Based Functional Materials & Devices; Institute of Functional Nano & Soft Materials (FUNSOM); Soochow University; Suzhou; P. R. China; Zhou, Huiqiong [CAS Key Laboratory of Nanosystem and Hierarchical Fabrication; CAS Center for Excellence in Nanoscience; National Center for Nanoscience and Technology; Beijing 100190; China; Zhang, Yuan [HEEGER Beijing Research & Development Center; School of Chemistry; Beihang University; Beijing 100191; China

    2017-01-01

    Photovoltaic characteristics, recombination and charge transport properties are investigated. The determined recombination reduction factor can reconcile the supreme device performance in organic solar cells using non-fullerene ITIC acceptor and severe carrier losses in all-polymer devices with P(NDI2OD-T2).

  7. Efficient charge generation by relaxed charge-transfer states at organic interfaces

    KAUST Repository

    Vandewal, Koen

    2013-11-17

    Interfaces between organic electron-donating (D) and electron-accepting (A) materials have the ability to generate charge carriers on illumination. Efficient organic solar cells require a high yield for this process, combined with a minimum of energy losses. Here, we investigate the role of the lowest energy emissive interfacial charge-transfer state (CT1) in the charge generation process. We measure the quantum yield and the electric field dependence of charge generation on excitation of the charge-transfer (CT) state manifold via weakly allowed, low-energy optical transitions. For a wide range of photovoltaic devices based on polymer:fullerene, small-molecule:C60 and polymer:polymer blends, our study reveals that the internal quantum efficiency (IQE) is essentially independent of whether or not D, A or CT states with an energy higher than that of CT1 are excited. The best materials systems show an IQE higher than 90% without the need for excess electronic or vibrational energy. © 2014 Macmillan Publishers Limited.

  8. Efficient charge generation by relaxed charge-transfer states at organic interfaces

    KAUST Repository

    Vandewal, Koen; Albrecht, Steve N.; Hoke, Eric T.; Graham, Kenneth; Widmer, Johannes; Douglas, Jessica D.; Schubert, Marcel; Mateker, William R.; Bloking, Jason T.; Burkhard, George F.; Sellinger, Alan; Frechet, Jean; Amassian, Aram; Riede, Moritz Kilian; McGehee, Michael D.; Neher, Dieter; Salleo, Alberto

    2013-01-01

    Interfaces between organic electron-donating (D) and electron-accepting (A) materials have the ability to generate charge carriers on illumination. Efficient organic solar cells require a high yield for this process, combined with a minimum of energy losses. Here, we investigate the role of the lowest energy emissive interfacial charge-transfer state (CT1) in the charge generation process. We measure the quantum yield and the electric field dependence of charge generation on excitation of the charge-transfer (CT) state manifold via weakly allowed, low-energy optical transitions. For a wide range of photovoltaic devices based on polymer:fullerene, small-molecule:C60 and polymer:polymer blends, our study reveals that the internal quantum efficiency (IQE) is essentially independent of whether or not D, A or CT states with an energy higher than that of CT1 are excited. The best materials systems show an IQE higher than 90% without the need for excess electronic or vibrational energy. © 2014 Macmillan Publishers Limited.

  9. Carbon Nanotube/Space Durable Polymer Nanocomposite Films for Electrostatic Charge Dissipation

    Science.gov (United States)

    Smith, J. G., Jr.; Watson, K. A.; Thompson, C. M.; Connell, J. W.

    2002-01-01

    Low solar absorptivity, space environmentally stable polymeric materials possessing sufficient electrical conductivity for electrostatic charge dissipation (ESD) are of interest for potential applications on spacecraft as thin film membranes on antennas, solar sails, large lightweight space optics, and second surface mirrors. One method of imparting electrical conductivity while maintaining low solar absorptivity is through the use of single wall carbon nanotubes (SWNTs). However, SWNTs are difficult to disperse. Several preparative methods were employed to disperse SWNTs into the polymer matrix. Several examples possessed electrical conductivity sufficient for ESD. The chemistry, physical, and mechanical properties of the nanocomposite films will be presented.

  10. Charge Transport in Carbon Nanotubes-Polymer Composite Photovoltaic Cells

    Science.gov (United States)

    Ltaief, Adnen; Bouazizi, Abdelaziz; Davenas, Joel

    2009-01-01

    We investigate the dark and illuminated current density-voltage (J/V) characteristics of poly(2-methoxy-5-(2’-ethylhexyloxy)1-4-phenylenevinylene) (MEH-PPV)/single-walled carbon nanotubes (SWNTs) composite photovoltaic cells. Using an exponential band tail model, the conduction mechanism has been analysed for polymer only devices and composite devices, in terms of space charge limited current (SCLC) conduction mechanism, where we determine the power parameters and the threshold voltages. Elaborated devices for MEH-PPV:SWNTs (1:1) composites showed a photoresponse with an open-circuit voltage Voc of 0.4 V, a short-circuit current density JSC of 1 µA/cm² and a fill factor FF of 43%. We have modelised the organic photovoltaic devices with an equivalent circuit, where we calculated the series and shunt resistances.

  11. Ultrafast Charge Photogeneration in MEH-PPV Charge-Transfer Complexes

    NARCIS (Netherlands)

    Bakulin, Artem A.; Paraschuk, Dmitry Yu; Pshenichnikov, Maxim S.; van Loosdrecht, Paul H. M.; Corkum, P; DeSilvestri, S; Nelson, KA; Riedle, E; Schoenlein, RW

    2009-01-01

    Visible-pump - IR-probe spectroscopy is used to study the ultrafast charge dynamics in MEH-PPV based charge-transfer complexes and donor-acceptor blends. Transient anisotropy of the polymer polaron band provides invaluable insights into excitation localisation and charge-transfer pathways.

  12. On investigating the structure of hadrons: Lattice Monte Carlo measurements of colour magnetic and electric fields and the topological charge density inside glueballs

    International Nuclear Information System (INIS)

    Ishikawa, K.; Schierholz, G.; Teper, M.; Schneider, H.

    1982-12-01

    We present some techniques for elucidating hadronic structure via lattice Monte Carlo calculations. Applying these techniques, we measure the fluctuations of colour magnetic and electric fields as well as the topological charge density inside and outside the lowest lying 0 + and 2 + glueballs in the SU(2) non-abelian lattice gauge theory. This gives us a detailed picture of the glueball structure. We also obtain, as a by-product, a reliable estimate of the gluon condensate sup(αs)/sub(π) and an estimate of the O - glueball mass which agrees with our previous estimates. (orig.)

  13. Charge transfer, lattice distortion, and quantum confinement effects in Pd, Cu, and Pd-Cu nanoparticles; size and alloying induced modifications in binding energy

    International Nuclear Information System (INIS)

    Sengar, Saurabh K.; Mehta, B. R.; Gupta, Govind

    2011-01-01

    In this letter, effect of size and alloying on the core and valence band shifts of Pd, Cu, and Pd-Cu alloy nanoparticles has been studied. It has been shown that the sign and magnitude of the binding energy shifts is determined by the contributions of different effects; with quantum confinement and lattice distortion effects overlapping for size induced shifts in case of core levels and lattice distortion and charge transfer effects overlapping for alloying induced shifts at smaller sizes. These results are important for understanding gas molecule-solid surface interaction in metal and alloy nanoparticles in terms of valance band positions.

  14. (Liquid + liquid) equilibria of binary systems containing hyperbranched polymer Boltorn (registered) H2004 - Experimental study and modelling in terms of lattice-cluster theory

    International Nuclear Information System (INIS)

    Domanska, Urszula; Paduszynski, Kamil; Zolek-Tryznowska, Zuzanna

    2011-01-01

    (Liquid + liquid) phase equilibria (LLE) of binary mixtures containing hyperbranched polymer Boltorn (registered) H2004 and n-alkanes (n-hexane, n-heptane, n-octane, and n-decane) were studied over the temperature range from about (260 up to 360) K. The polymer is partially miscible with n-alkanes and the solubility decreases with an increase of the chain length of the solvent. Corresponding LLE phase diagrams including spinodal and binodal (liquid + liquid) coexistence curves were calculated in terms of the statistical mechanics - based on the lattice-cluster theory, based only on the upper critical solution temperature, and the polymer chain architecture. The results show semi-qualitative agreement of predicted and experimental equilibrium compositions and temperatures. Boltorn (registered) H2004 reveals complete miscibility in the liquid phase with alcohols (C 1 -C 8 ), aromatic hydrocarbons (benzene, toluene, and thiophene), and ethers (methyl tetra-butyl ether, ethyl tetra-butyl ether, and tetrahydrofurane).

  15. Modulating the line shape of magnetoconductance by varying the charge injection in polymer light-emitting diodes

    Directory of Open Access Journals (Sweden)

    Nidya Chitraningrum

    2018-02-01

    Full Text Available We fabricate the phenyl-substituted poly(p-phenylene vinylene copolymer (super yellow, SY-PPV-based polymer light-emitting diodes (PLEDs with different device architectures to modulate the injection of opposite charge carriers and investigate the corresponding magnetoconductance (MC responses. At the first glance, we find that all PLEDs exhibit the positive MC responses. By applying the mathematical analysis to fit the curves with two empirical equations of a non-Lorentzian and a Lorentzian function, we are able to extract the hidden negative MC component from the positive MC curve. We attribute the growth of the negative MC component to the reduced interaction of the triplet excitons with charges to generate the free charge carriers as modulated by the applied magnetic field, known as the triplet exciton-charge reaction, by analyzing MC responses for PLEDs of the charge-unbalanced and hole-blocking device configurations. The negative MC component causes the broadening of the line shape in MC curves.

  16. Side chain engineering of fused aromatic thienopyrazine based low band-gap polymers for enhanced charge carrier mobility

    KAUST Repository

    Mondal, Rajib

    2011-01-01

    A strategic side-chain engineering approach leads to the two orders of magnitude enhancement of charge carrier mobility in phenanthrene based fused aromatic thienopyrazine polymers. Hole carrier mobility up to 0.012 cm 2/Vs can be obtained in thin film transistor devices. Polymers were also utilized to fabricate bulk heterojunction photovoltaic devices and the maximum PCE obtained in these OPV\\'s was 1.15%. Most importantly, performances of the devices were correlated with thin morphological analysis performed by atomic force microscopy and grazing incidence X-ray scattering. © 2011 The Royal Society of Chemistry.

  17. Lattice diffusion of a single molecule in solution

    Science.gov (United States)

    Ruggeri, Francesca; Krishnan, Madhavi

    2017-12-01

    The ability to trap a single molecule in an electrostatic potential well in solution has opened up new possibilities for the use of molecular electrical charge to study macromolecular conformation and dynamics at the level of the single entity. Here we study the diffusion of a single macromolecule in a two-dimensional lattice of electrostatic traps in solution. We report the ability to measure both the size and effective electrical charge of a macromolecule by observing single-molecule transport trajectories, typically a few seconds in length, using fluorescence microscopy. While, as shown previously, the time spent by the molecule in a trap is a strong function of its effective charge, we demonstrate here that the average travel time between traps in the landscape yields its hydrodynamic radius. Tailoring the pitch of the lattice thus yields two different experimentally measurable time scales that together uniquely determine both the size and charge of the molecule. Since no information is required on the location of the molecule between consecutive departure and arrival events at lattice sites, the technique is ideally suited to measurements on weakly emitting entities such as single molecules.

  18. Manipulation and quantification of microtubule lattice integrity

    Directory of Open Access Journals (Sweden)

    Taylor A. Reid

    2017-08-01

    Full Text Available Microtubules are structural polymers that participate in a wide range of cellular functions. The addition and loss of tubulin subunits allows the microtubule to grow and shorten, as well as to develop and repair defects and gaps in its cylindrical lattice. These lattice defects act to modulate the interactions of microtubules with molecular motors and other microtubule-associated proteins. Therefore, tools to control and measure microtubule lattice structure will be invaluable for developing a quantitative understanding of how the structural state of the microtubule lattice may regulate its interactions with other proteins. In this work, we manipulated the lattice integrity of in vitro microtubules to create pools of microtubules with common nucleotide states, but with variations in structural states. We then developed a series of novel semi-automated analysis tools for both fluorescence and electron microscopy experiments to quantify the type and severity of alterations in microtubule lattice integrity. These techniques will enable new investigations that explore the role of microtubule lattice structure in interactions with microtubule-associated proteins.

  19. Ionomer design for augmented charge transport in novel ionic polymer transducers

    International Nuclear Information System (INIS)

    Duncan, Andrew J; Akle, Barbar J; Long, Timothy E; Leo, Donald J

    2009-01-01

    Ionic polymer transducers are devices that display electromechanical transduction and are projected to have extensive applications as actuators and sensors. This study employs novel, highly branched sulfonated polysulfones (sBPS) as part of an investigation into the contribution of polymer topology to electromechanical transduction. Specifically, the ionomers are combined with an ionic liquid to determine the optimal ratio and method for maximizing ionic conductivity, where charge transport is essential to device performance. Two uptake methods are assessed for introduction of ionic liquid into the central ionomeric membrane. The effects of casting membranes in the presence of ionic liquid and swelling preformed membranes in ionic liquid on film stability and ionic conductivity are examined. Membranes cast from a solution of the ionomer and ionic liquid allow for direct targeting of the component ratio and a single-step process for membrane formation. Swelling conditions for preformed neat membranes combine time, temperature, and the presence of organic co-diluents to achieve the maximum stable uptake of ionic liquid. Comparison of optimal conditions for the various methods reveals that swelling with co-diluents achieves ionic conductivity of the imbibed membrane per uptake higher than the levels achieved with the casting process for highly sulfonated sBPS. However, for less sulfonated sBPS the casting process successfully produced membranes with ionic conductivities unreachable with the co-diluent process. Both methods will enable the production of high performance ionic polymer transducers constructed from novel sBPS ionomers and ionic liquids

  20. Physics of photorefraction in polymers

    CERN Document Server

    West, Dave

    2004-01-01

    Photorefractive polymer composites are an unusually sensitive class of photopolymers. Physics of Photorefraction in Polymers describes our current understanding of the physical processes that produce a photorefractive effect in key composite materials. Topics as diverse as charge generation, dispersive charge transport, charge compensation and trapping, molecular diffusion, organic composite structure, and nonlinear optical wave coupling are all developed from a physical perspective. Emphasis is placed on explaining how these physical processes lead to observable properties of the polymers, and the authors discuss various applications, including holographic archiving.

  1. Influence of electron-phonon interaction on soliton mediated spin-charge conversion effects in two-component polymer model

    International Nuclear Information System (INIS)

    Sergeenkov, S.; Moraes, F.; Furtado, C.; Araujo-Moreira, F.M.

    2010-01-01

    By mapping a Hubbard-like model describing a two-component polymer in the presence of strong enough electron-phonon interactions (κ) onto the system of two coupled nonlinear Schroedinger equations with U(2) symmetry group, some nontrivial correlations between topological solitons mediated charge Q and spin S degrees of freedom are obtained. Namely, in addition to a charge fractionalization and reentrant like behavior of both Q(κ) and S(κ), the model also predicts a decrease of soliton velocity with κ as well as spin-charge conversion effects which manifest themselves through an explicit S(Q,Ω) dependence (with Ω being a mixing angle between spin-up and spin-down electron amplitudes). A possibility to observe the predicted effects in low-dimensional systems with charge and spin soliton carriers is discussed.

  2. Planar-Processed Polymer Transistors.

    Science.gov (United States)

    Xu, Yong; Sun, Huabin; Shin, Eul-Yong; Lin, Yen-Fu; Li, Wenwu; Noh, Yong-Young

    2016-10-01

    Planar-processed polymer transistors are proposed where the effective charge injection and the split unipolar charge transport are all on the top surface of the polymer film, showing ideal device characteristics with unparalleled performance. This technique provides a great solution to the problem of fabrication limitations, the ambiguous operating principle, and the performance improvements in practical applications of conjugated-polymer transistors. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  3. Improving charge transport property and energy transfer with carbon quantum dots in inverted polymer solar cells

    International Nuclear Information System (INIS)

    Liu, Chunyu; Chang, Kaiwen; Guo, Wenbin; Li, Hao; Shen, Liang; Chen, Weiyou; Yan, Dawei

    2014-01-01

    Carbon quantum dots (Cdots) are synthesized by a simple method and introduced into active layer of polymer solar cells (PSCs). The performance of doped devices was apparently improved, and the highest power conversion efficiency of 7.05% was obtained, corresponding to a 28.2% enhancement compared with that of the contrast device. The charge transport properties, resistance, impedance, and transient absorption spectrum are systematically investigated to explore how the Cdots affect on PSCs performance. This study reveals the importance of Cdots in enhancing the efficiency of PSCs and gives insight into the mechanism of charge transport improvement.

  4. Nanoimprinted polymer photonic crystal dye lasers

    DEFF Research Database (Denmark)

    Christiansen, Mads Brøkner; Smith, Cameron; Buss, Thomas

    2010-01-01

    Optically pumped polymer photonic crystal band-edge dye lasers are presented. The photonic crystal is a rectangular lattice providing laser feedback as well as an optical resonance for the pump light. The lasers are defined in a thin film of photodefinable Ormocore hybrid polymer, doped...

  5. Electrochemical energy storage devices comprising self-compensating polymers

    Science.gov (United States)

    Johnson, Paul; Bautista-Martinez, Jose Antonio; Friesen, Cody; Switzer, Elise

    2018-01-30

    The disclosed technology relates generally to devices comprising conductive polymers and more particularly to electrochemical devices comprising self-compensating conductive polymers. In one aspect, electrochemical energy storage device comprises a negative electrode comprising an active material including a redox-active polymer. The device additionally comprises a positive electrode comprising an active material including a redox-active polymer. The device further comprises an electrolyte material interposed between the negative electrode and positive electrode and configured to conduct mobile counterions therethrough between the negative electrode and positive electrode. At least one of the negative electrode redox-active polymer and the positive electrode redox-active polymer comprises a zwitterionic polymer unit configured to reversibly switch between a zwitterionic state in which the zwitterionic polymer unit has first and second charge centers having opposite charge states that compensate each other, and a non-zwitterionic state in which the zwitterionic polymer unit has one of the first and second charge centers whose charge state is compensated by mobile counterions.

  6. A very general rate expression for charge hopping in semiconducting polymers

    Energy Technology Data Exchange (ETDEWEB)

    Fornari, Rocco P.; Aragó, Juan; Troisi, Alessandro [Department of Chemistry and Centre for Scientific Computing, University of Warwick, Coventry CV4 7AL (United Kingdom)

    2015-05-14

    We propose an expression of the hopping rate between localized states in semiconducting disordered polymers that contain the most used rates in the literature as special cases. We stress that these rates cannot be obtained directly from electron transfer rate theories as it is not possible to define diabatic localized states if the localization is caused by disorder, as in most polymers, rather than nuclear polarization effects. After defining the separate classes of accepting and inducing nuclear modes in the system, we obtain a general expression of the hopping rate. We show that, under the appropriate limits, this expression reduces to (i) a single-phonon rate expression or (ii) the Miller-Abrahams rate or (iii) a multi-phonon expression. The description of these limits from a more general expression is useful to interpolate between them, to validate the assumptions of each limiting case, and to define the simplest rate expression that still captures the main features of the charge transport. When the rate expression is fed with a range of realistic parameters the deviation from the Miller-Abrahams rate is large or extremely large, especially for hopping toward lower energy states, due to the energy gap law.

  7. Modeling of monolayer charge-stabilized colloidal crystals with static hexagonal crystal lattice

    Science.gov (United States)

    Nagatkin, A. N.; Dyshlovenko, P. E.

    2018-01-01

    The mathematical model of monolayer colloidal crystals of charged hard spheres in liquid electrolyte is proposed. The particles in the monolayer are arranged into the two-dimensional hexagonal crystal lattice. The model enables finding elastic constants of the crystals from the stress-strain dependencies. The model is based on the nonlinear Poisson-Boltzmann differential equation. The Poisson-Boltzmann equation is solved numerically by the finite element method for any spatial configuration. The model has five geometrical and electrical parameters. The model is used to study the crystal with particles comparable in size with the Debye length of the electrolyte. The first- and second-order elastic constants are found for a broad range of densities. The model crystal turns out to be stable relative to small uniform stretching and shearing. It is also demonstrated that the Cauchy relation is not fulfilled in the crystal. This means that the pair effective interaction of any kind is not sufficient to proper model the elasticity of colloids within the one-component approach.

  8. Lattice vortices in the two-dimensional Abelian Higgs model

    International Nuclear Information System (INIS)

    Grunewald, S.; Ilgenfritz, E.-M.; Mueller-Preussker, M.

    1986-01-01

    Multi-vortices of the 2D Abelian Higgs model on a finite lattice by relaxation of Monte-Carlo equilibrium configurations are generated and identified. The lattice vortices have action and a uniquely defined topological charge corresponding to the continuum ones. They exhibit the expected exponential decay behaviour and satisfy approximately the classical equations of motion. Vortex-antivortex superpositions are seen as well, supporting the dilute gas picture. Single vortices finally relax into ''dislocations'' and dissapear. A background charge construction turns out nearly insensitive with respect to dislocations

  9. PHOTOREFRACTIVE POLYMERS

    NARCIS (Netherlands)

    Morichere, D; Malliaras, G.G; Krasnikov, V.V.; Bolink, H.J; Hadziioannou, G

    The use of polymers as photorefractive materials offers many advantages : flexibility in synthesis, doping, processing and low cost. The required functionalities responsible for photorefractivity, namely charge generation, transport, trapping and linear electrooptic effect are given in the polymer

  10. Charge transport and structure in semimetallic polymers

    DEFF Research Database (Denmark)

    Rudd, Sam; Franco-Gonzalez, Juan F.; Kumar Singh, Sandeep

    2017-01-01

    Owing to changes in their chemistry and structure, polymers can be fabricated to demonstrate vastly different electrical conductivities over many orders of magnitude. At the high end of conductivity is the class of conducting polymers, which are ideal candidates for many applications in low......-cost electronics. Here, we report the influence of the nature of the doping anion at high doping levels within the semi-metallic conducting polymer poly(3,4-ethylenedioxythiophene) (PEDOT) on its electronic transport properties. Hall effect measurements on a variety of PEDOT samples show that the choice of doping...... that the chosen doping anion modifies the way PEDOT chains stack together. This link between structure and specific anion doping at high doping levels has ramifications for the fabrication of conducting polymer-based devices....

  11. Modelling of charge carrier mobility for transport between elastic polyacetylene-like polymer nanorods

    Czech Academy of Sciences Publication Activity Database

    Menšík, Miroslav; Sun, S. J.; Toman, Petr; Král, Karel

    2017-01-01

    Roč. 61, č. 2 (2017), s. 127-135 ISSN 0862-5468 R&D Projects: GA MŠk(CZ) LD14011; GA ČR(CZ) GA15-05095S Grant - others:European Commission(XE) COST Action MP1202 HINT; AV ČR(CZ) KONNECT-007 Program:Bilaterální spolupráce Institutional support: RVO:61389013 ; RVO:68378271 Keywords : charge carrier mobility * polymers * electron-phonon coupling Subject RIV: CF - Physical ; Theoretical Chemistry; CF - Physical ; Theoretical Chemistry (FZU-D) OBOR OECD: Physical chemistry; Physical chemistry (FZU-D) Impact factor: 0.439, year: 2016

  12. Unraveling the Solution-State Supramolecular Structures of Donor-Acceptor Polymers and their Influence on Solid-State Morphology and Charge-Transport Properties.

    Science.gov (United States)

    Zheng, Yu-Qing; Yao, Ze-Fan; Lei, Ting; Dou, Jin-Hu; Yang, Chi-Yuan; Zou, Lin; Meng, Xiangyi; Ma, Wei; Wang, Jie-Yu; Pei, Jian

    2017-11-01

    Polymer self-assembly in solution prior to film fabrication makes solution-state structures critical for their solid-state packing and optoelectronic properties. However, unraveling the solution-state supramolecular structures is challenging, not to mention establishing a clear relationship between the solution-state structure and the charge-transport properties in field-effect transistors. Here, for the first time, it is revealed that the thin-film morphology of a conjugated polymer inherits the features of its solution-state supramolecular structures. A "solution-state supramolecular structure control" strategy is proposed to increase the electron mobility of a benzodifurandione-based oligo(p-phenylene vinylene) (BDOPV)-based polymer. It is shown that the solution-state structures of the BDOPV-based conjugated polymer can be tuned such that it forms a 1D rod-like structure in good solvent and a 2D lamellar structure in poor solvent. By tuning the solution-state structure, films with high crystallinity and good interdomain connectivity are obtained. The electron mobility significantly increases from the original value of 1.8 to 3.2 cm 2 V -1 s -1 . This work demonstrates that "solution-state supramolecular structure" control is critical for understanding and optimization of the thin-film morphology and charge-transport properties of conjugated polymers. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  13. The role of molecular mobility in the transfer of charge generated by ionizing radiation in polymers

    International Nuclear Information System (INIS)

    Khatinov, S.A.; Edrisov, K.M.; Turdybekov, K.M.; Milinchuk, V.K.

    1995-01-01

    The dependence of radiation-induced electrical conductivity on the irradiation time and temperature was studied for a number of polymers. The character of variation of radiation-induced conductivity with time and temperature correlates with the physical state of a polymer. Defreezing of the segmental mobility in the region of α-relaxation transition leads to a sharp change in radiation-induced conductivity, and the appearance of peaks in the kinetic curves and break points on the Arrhenius plots in conductivity versus temperature coordinates. Molecular mobility plays a determining role in the transfer of charge carriers generated by radiation. This conclusion agrees with the data on the carrier mobility obtained by the time-of-flight methods. 24 refs., 8 figs

  14. Grafted polymers layers: neutral chains to charged chains; Couches de polymeres greffes: des chaines neutres aux chaines chargees

    Energy Technology Data Exchange (ETDEWEB)

    Mir, Y

    1995-09-29

    This work concerns an experimental study, by small angle neutrons scattering, of neutral or charged grafted polymers layers structures. The method consisted in exploiting the acknowledges got on neutral brushes, to reach the problem of grafted polyelectrolyte layers. The difficulty of charged layers making has been, until this day, an important obstacle to the experimental study of these systems. It has been partially resolved in the case of sodium sulfonate polystyrene layers, and allowed to study their structure. (N.C.). 72 refs., 74 figs., 24 tabs.

  15. Neutralization kinetics of charged polymer surface

    Energy Technology Data Exchange (ETDEWEB)

    Mukherjee, S. [Surface Physics Division, Saha Institute of Nuclear Physics, 1/AF, Bidhannagar, Kolkata 700064 (India); Mukherjee, M. [Surface Physics Division, Saha Institute of Nuclear Physics, 1/AF, Bidhannagar, Kolkata 700064 (India)], E-mail: manabendra.mukherjee@saha.ac.in

    2008-04-15

    In case of photoemission spectroscopy of an insulating material the data obtained from the charged surface are normally distorted due to differential charging. Recently, we have developed a controlled surface neutralization technique to study the kinetics of the surface charging. Using this technique and the associated data analysis scheme with an effective charging model, quantitative information from the apparently distorted photoemission data from PTFE surfaces were extracted. The surface charging was controlled by tuning the electron flood current as well as the X-ray intensity. The effective model was found to describe the charging consistently for both the cases. It was shown that the non-linear neutralization response of differential charging around a critical neutralizing electron flux or a critical X-ray emission current was due to percolation of equipotential surface domains. The obtained value of the critical percolation exponent {gamma} close to unity indicates a percolation similar to that of avalanche breakdown or chain reaction.

  16. Dynamic separation of electron excitation and lattice heating during the photoinduced melting of the periodic lattice distortion in 2H-TaSe2

    NARCIS (Netherlands)

    Zhu, Pengfei; Cao, J.; Zhu, Y.; Geck, J.; Hidaka, Y.; Pjerov, S.; Ritschel, T.; Berger, H.; Shen, Y.; Tobey, R.; Hill, J. P.; Wang, X. J.

    2013-01-01

    The photoinduced structural dynamics in 2H-TaSe2 in the charge-density wave (CDW) state is investigated using MeV ultrafast electron diffraction. By simultaneously tracking both the melting of the periodic lattice distortion (PLD) associated with the CDW and the lattice heating, following an

  17. Quantifying TEMPO Redox Polymer Charge Transport toward the Organic Radical Battery.

    Science.gov (United States)

    Karlsson, Christoffer; Suga, Takeo; Nishide, Hiroyuki

    2017-03-29

    To design new and better organic active battery materials in a rational fashion, fundamental parameters of the charge transport must be studied. Herein we report on the electronic conductivity by electron diffusion in a TEMPO-containing redox polymer, and the reorganization energy of the TEMPO self-exchange in an organic solvent is determined for the first time. The electronic conductivity was 8.5 μS/cm at E 0 and corresponded to a redox hopping mechanism. The apparent electron diffusion coefficient was 1.9 × 10 -9 cm 2 /s at room temperature, and at short times the ion diffusion was limiting with a diffusion coefficient of 6.5 × 10 -10 cm 2 /s. The reorganization energy was determined to be 1.01 eV, indicating a rather polar chemical environment for the TEMPO groups. The implications for the usage of this type of materials in organic energy storage are discussed. As conductivity through 10 μm was demonstrated, we show that, if sufficient swellability can be ensured, charge can be transported through several micrometer thick layers in a battery electrode without any conducting additive.

  18. Polymer collapse, protein folding, and the percolation threshold.

    Science.gov (United States)

    Meirovitch, Hagai

    2002-01-15

    We study the transition of polymers in the dilute regime from a swollen shape at high temperatures to their low-temperature structures. The polymers are modeled by a single self-avoiding walk (SAW) on a lattice for which l of the monomers (the H monomers) are self-attracting, i.e., if two nonbonded H monomers become nearest neighbors on the lattice they gain energy of interaction (epsilon = -/epsilon/); the second type of monomers, denoted P, are neutral. This HP model was suggested by Lau and Dill (Macromolecules 1989, 22, 3986-3997) to study protein folding, where H and P are the hydrophobic and polar amino acid residues, respectively. The model is simulated on the square and simple cubic (SC) lattices using the scanning method. We show that the ground state and the sharpness of the transition depend on the lattice, the fraction g of the H monomers, as well as on their arrangement along the chain. In particular, if the H monomers are distributed at random and g is larger than the site percolation threshold of the lattice, a collapsed transition is very likely to occur. This conclusion, drawn for the lattice models, is also applicable to proteins where an effective lattice with coordination number between that of the SC lattice and the body centered cubic lattice is defined. Thus, the average fraction of hydrophobic amino acid residues in globular proteins is found to be close to the percolation threshold of the effective lattice.

  19. Characterizing the Polymer:Fullerene Intermolecular Interactions

    KAUST Repository

    Sweetnam, Sean

    2016-02-02

    Polymer:fullerene solar cells depend heavily on the electronic coupling of the polymer and fullerene molecular species from which they are composed. The intermolecular interaction between the polymer and fullerene tends to be strong in efficient photovoltaic systems, as evidenced by efficient charge transfer processes and by large changes in the energetics of the polymer and fullerene when they are molecularly mixed. Despite the clear presence of these strong intermolecular interactions between the polymer and fullerene, there is not a consensus on the nature of these interactions. In this work, we use a combination of Raman spectroscopy, charge transfer state absorption, and density functional theory calculations to show that the intermolecular interactions do not appear to be caused by ground state charge transfer between the polymer and fullerene. We conclude that these intermolecular interactions are primarily van der Waals in nature. © 2016 American Chemical Society.

  20. Spin dynamics of light-induced charge separation in composites of semiconducting polymers and PC60BM revealed using Q-band pulse EPR.

    Science.gov (United States)

    Lukina, E A; Suturina, E; Reijerse, E; Lubitz, W; Kulik, L V

    2017-08-23

    Light-induced processes in composites of semiconducting polymers and fullerene derivatives have been widely studied due to their usage as active layers of organic solar cells. However the process of charge separation under light illumination - the key process of an organic solar cell is not well understood yet. Here we report a Q-band pulse electron paramagnetic resonance study of composites of the fullerene derivative PC 60 BM ([6,6]-phenyl-C 61 -butyric acid methyl ester) with different p-type semiconducting polymers regioregular and regiorandom P3HT (poly(3-hexylthiophene-2,5-diyl), MEH-PPV (poly[2-methoxy-5-(2-ethylhexyloxy)-1,4-phenylenevinylene]), PCDTBT (poly[N-9'-heptadecanyl-2,7-carbazole-alt-5,5-(4',7'-di-2-thienyl-2',1',3'-benzothiadiazole)]), PTB7 (poly({4,8-bis[(2-ethylhexyl)oxy]benzo[1,2-b:4,5-b']dithiophene-2,6-diyl}{3-fluoro-2-[(2-ethylhexyl)carbonyl]thieno[3,4-b]thiophenediyl}))), resulting in a detailed description of the in-phase laser flash-induced electron spin echo (ESE) signal. We found that in organic donor-acceptor composites the laser flash simultaneously induces species of two types: a polymer˙ + /fullerene˙ - spin-correlated polaron pair (SCPP) with an initial singlet spin state and (nearly) free polymer˙ + and fullerene˙ - species with non-equilibrium spin polarization. Species of the first type (SCPP) are well-known for polymer/fullerene blends and are usually associated with a charge-separated state. Also, spin polarization of long-living free species (polarons in deep traps) is affected by the laser flash, which is the third contribution to the flash-induced ESE signal. A protocol for extracting the in-phase ESE signal of the SCPP based on the dependence of the microwave nutation frequency on the strength of the spin coupling within the polaron pair was developed. Nutation experiments revealed an unusual pattern of the SCPP in RR-P3HT/PC 60 BM composites, from which the strength of the exchange interaction between the polymer

  1. Molecular thermodynamics of polymer melts at interfaces

    International Nuclear Information System (INIS)

    Theodorou, D.N.

    1988-09-01

    A lattice model is developed for the prediction of structure and thermodynamic properties at free polymer melt surfaces and polymer melt/solid interfaces. Density variations in the interfacial region are taken into account by introducing voids in the lattice, in the spirit of the equation of state theory of Sanchez and Lacombe. Intramolecular energy (chain stiffness) effects are explicitly incorporated. The model is derived through a rigorous statistical mechanical and thermodynamic analysis, which is based on the concept of availability. Two cases are considered: ''full equilibrium,'' whereby the interfacial polymer is taken as free to exchange heat, work and mass with a bulk polymer phase at given temperature and pressure; and ''restricted equilibrium,'' whereby a thin polymer film is allowed to equilibrate locally in response to ambient temperature and pressure, but in which chains do not necessarily have the same chemical potential as in the unconstrained bulk. Techniques are developed for calculating surface tension, adhesion tension, density profiles, chain shape, bond orientation, as well as the distribution of segments of various orders in the interfacial region. 28 refs., 6 figs

  2. Cellular automata in cytoskeletal lattices

    Energy Technology Data Exchange (ETDEWEB)

    Smith, S A; Watt, R C; Hameroff, S R

    1984-01-01

    Cellular automata (CA) activities could mediate biological regulation and information processing via nonlinear electrodynamic effects in cytoskeletal lattice arrays. Frohlich coherent oscillations and other nonlinear mechanisms may effect discrete 10/sup -10/ to 10/sup -11/ s interval events which result in dynamic patterns in biolattices such as cylindrical protein polymers: microtubules (MT). Structural geometry and electrostatic forces of MT subunit dipole oscillations suggest neighbor rules among the hexagonally packed protein subunits. Computer simulations using these suggested rules and MT structural geometry demonstrate CA activities including dynamical and stable self-organizing patterns, oscillators, and traveling gliders. CA activities in MT and other cytoskeletal lattices may have important biological regulatory functions. 23 references, 6 figures, 1 table.

  3. Lattice models and conformal field theories

    International Nuclear Information System (INIS)

    Saleur, H.

    1988-01-01

    Theoretical studies concerning the connection between critical physical systems and the conformal theories are reviewed. The conformal theory associated to a critical (integrable) lattice model is derived. The obtention of the central charge, critical exponents and torus partition function, using renormalization group arguments, is shown. The quantum group structure, in the integrable lattice models, and the theory of Visaro algebra representations are discussed. The relations between off-critical integrable models and conformal theories, in finite geometries, are studied

  4. Carbon Nanotube/Conductive Additive/Space Durable Polymer Nanocomposite Films for Electrostatic Charge Dissipation

    Science.gov (United States)

    Smith, Joseph G., Jr.; Watson, Kent A.; Delozier, Donavon M.; Connell, John W.

    2003-01-01

    Thin film membranes of space environmentally stable polymeric materials possessing low color/solar absorptivity (alpha) are of interest for potential applications on Gossamer spacecraft. In addition to these properties, sufficient electrical conductivity is required in order to dissipate electrostatic charge (ESC) build-up brought about by the charged orbital environment. One approach to achieve sufficient electrical conductivity for ESC mitigation is the incorporation of single wall carbon nanotubes (SWNTs). However, when the SWNTs are dispersed throughout the polymer matrix, the nanocomposite films tend to be significantly darker than the pristine material resulting in a higher alpha. The incorporation of conductive additives in combination with a decreased loading level of SWNTs is one approach for improving alpha while retaining conductivity. Taken individually, the low loading level of conductive additives and SWNTs is insufficient in achieving the percolation level necessary for electrical conductivity. When added simultaneously to the film, conductivity is achieved through a synergistic effect. The chemistry, physical, and mechanical properties of the nanocomposite films will be presented.

  5. APS-U LATTICE DESIGN FOR OFF-AXIS ACCUMULATION

    Energy Technology Data Exchange (ETDEWEB)

    Sun, Yipeng; Borland, M.; Lindberg, R.; Sajaev, V.

    2017-06-25

    A 67-pm hybrid-seven-bend achromat (H7BA) lattice is being proposed for a future Advanced Photon Source (APS) multi-bend-achromat (MBA) upgrade project. This lattice design pushes for smaller emittance and requires use of a swap-out (on-axis) injection scheme due to limited dynamic acceptance. Alternate lattice design work has also been performed for the APS upgrade to achieve better beam dynamics performance than the nominal APS MBA lattice, in order to allow off-axis accumulation. Two such alternate H7BA lattice designs, which target a still-low emittance of 90 pm, are discussed in detail in this paper. Although the single-particle-dynamics performance is good, simulations of collective effects indicate that surprising difficulty would be expected accumulating high single-bunch charge in this lattice. The brightness of the 90-pm lattice is also a factor of two lower than the 67-pm H7BA lattice.

  6. Bond charges and electronic charge transfer in ternary semiconductors

    International Nuclear Information System (INIS)

    Pietsch, U.

    1986-01-01

    By means of a simple molecule-theoretic model of 'linear superposition of two-electron molecules' the bond charges between nearest neighbours and the effective charges of ions are calculated for ternary zinc-blende structure alloys as well as chalcopyrite semiconductors. Taking into account both, the charge transfer among the ions caused by the differences of electronegativities of atoms used and between the bonds created by the internal stress of the lattice a nearly unvaried averaged bond charge amount of the alloy is found, but rather dramatically changed local bond charge parameters in comparison with the respective values of binary compounds used. This fact should influence the noncentral force interaction in such semiconductors. (author)

  7. Gas permeation through a polymer network

    International Nuclear Information System (INIS)

    Schmittmann, B; Gopalakrishnan, Manoj; Zia, R K P

    2005-01-01

    We study the diffusion of gas molecules through a two-dimensional network of polymers with the help of Monte Carlo simulations. The polymers are modelled as non-interacting random walks on the bonds of a two-dimensional square lattice, while the gas particles occupy the lattice cells. When a particle attempts to jump to a nearest-neighbour empty cell, it has to overcome an energy barrier which is determined by the number of polymer segments on the bond separating the two cells. We investigate the gas current J as a function of the mean segment density ρ, the polymer length l and the probability q m for hopping across m segments. Whereas J decreases monotonically with ρ for fixed l, its behaviour for fixed ρ and increasing ldepends strongly on q. For small, non-zero q, J appears to increase slowly with l. In contrast, for q = 0, it is dominated by the underlying percolation problem and can be non-monotonic. We provide heuristic arguments to put these interesting phenomena into context

  8. Chiral Spin-Density Wave, Spin-Charge-Chern Liquid, and d+id Superconductivity in 1/4-Doped Correlated Electronic Systems on the Honeycomb Lattice

    Directory of Open Access Journals (Sweden)

    Shenghan Jiang

    2014-09-01

    Full Text Available Recently, two interesting candidate quantum phases—the chiral spin-density wave state featuring anomalous quantum Hall effect and the d+id superconductor—were proposed for the Hubbard model on the honeycomb lattice at 1/4 doping. Using a combination of exact diagonalization, density matrix renormalization group, the variational Monte Carlo method, and quantum field theories, we study the quantum phase diagrams of both the Hubbard model and the t-J model on the honeycomb lattice at 1/4 doping. The main advantage of our approach is the use of symmetry quantum numbers of ground-state wave functions on finite-size systems (up to 32 sites to sharply distinguish different quantum phases. Our results show that for 1≲U/t<40 in the Hubbard model and for 0.1charge-Chern liquid, but not a d+id superconductor. However, in the t-J model, upon increasing J, the system goes through a first-order phase transition at J/t=0.80(2 into the d+id superconductor. Here, the spin-charge-Chern liquid state is a new type of topologically ordered quantum phase with Abelian anyons and fractionalized excitations. Experimental signatures of these quantum phases, such as tunneling conductance, are calculated. These results are discussed in the context of 1/4-doped graphene systems and other correlated electronic materials on the honeycomb lattice.

  9. Continuum gauge fields from lattice gauge fields

    International Nuclear Information System (INIS)

    Goeckeler, M.; Kronfeld, A.S.; Schierholz, G.; Wiese, U.J.

    1993-01-01

    On the lattice some of the salient features of pure gauge theories and of gauge theories with fermions in complex representations of the gauge group seem to be lost. These features can be recovered by considering part of the theory in the continuum. The prerequisite for that is the construction of continuum gauge fields from lattice gauge fields. Such a construction, which is gauge covariant and complies with geometrical constructions of the topological charge on the lattice, is given in this paper. The procedure is explicitly carried out in the U(1) theory in two dimensions, where it leads to simple results. (orig.)

  10. Nonvolatile Solid-State Charged-Polymer Gating of Topological Insulators into the Topological Insulating Regime

    Science.gov (United States)

    Ireland, R. M.; Wu, Liang; Salehi, M.; Oh, S.; Armitage, N. P.; Katz, H. E.

    2018-04-01

    We demonstrate the ability to reduce the carrier concentration of thin films of the topological insulator (TI) Bi2 Se3 by utilizing a nonvolatile electrostatic gating via corona charging of electret polymers. Sufficient electric field can be imparted to a polymer-TI bilayer to result in significant electron density depletion, even without the continuous connection of a gate electrode or the chemical modification of the TI. We show that the Fermi level of Bi2 Se3 is shifted toward the Dirac point with this method. Using terahertz spectroscopy, we find that the surface chemical potential is lowered into the bulk band gap (approximately 50 meV above the Dirac point and 170 meV below the conduction-band minimum), and it is stabilized in the intrinsic regime while enhancing electron mobility. The mobility of surface state electrons is enhanced to a value as high as approximately 1600 cm2/V s at 5 K.

  11. Superconductivity, charge orderings, magnetism, and their phase separations in the ground state of lattice models of superconductor with very short coherence length

    OpenAIRE

    Kapcia, Konrad Jerzy

    2015-01-01

    This is an author-created, un-copyedited version of an article accepted for publication in Journal of Superconductivity and Novel Magnetism. We present the ground state results for lattice models of superconductor (SC) with extremely short coherence length, which also involve the interplay with charge (CO) and (anti-)ferromagnetic orderings. Our preliminary results at zero-temperature (derived by means of the variational approach which treats the on-site interaction term exactly and the in...

  12. A simple approach to polymer mixture miscibility.

    Science.gov (United States)

    Higgins, Julia S; Lipson, Jane E G; White, Ronald P

    2010-03-13

    Polymeric mixtures are important materials, but the control and understanding of mixing behaviour poses problems. The original Flory-Huggins theoretical approach, using a lattice model to compute the statistical thermodynamics, provides the basic understanding of the thermodynamic processes involved but is deficient in describing most real systems, and has little or no predictive capability. We have developed an approach using a lattice integral equation theory, and in this paper we demonstrate that this not only describes well the literature data on polymer mixtures but allows new insights into the behaviour of polymers and their mixtures. The characteristic parameters obtained by fitting the data have been successfully shown to be transferable from one dataset to another, to be able to correctly predict behaviour outside the experimental range of the original data and to allow meaningful comparisons to be made between different polymer mixtures.

  13. Effect of fractal silver electrodes on charge collection and light distribution in semiconducting organic polymer films

    Energy Technology Data Exchange (ETDEWEB)

    Chamousis, RL; Chang, LL; Watterson, WJ; Montgomery, RD; Taylor, RP; Moule, AJ; Shaheen, SE; Ilan, B; van de Lagemaat, J; Osterloh, FE

    2014-08-21

    Living organisms use fractal structures to optimize material and energy transport across regions of differing size scales. Here we test the effect of fractal silver electrodes on light distribution and charge collection in organic semiconducting polymer films made of P3HT and PCBM. The semiconducting polymers were deposited onto electrochemically grown fractal silver structures (5000 nm x 500 nm; fractal dimension of 1.71) with PEDOT:PSS as hole-selective interlayer. The fractal silver electrodes appear black due to increased horizontal light scattering, which is shown to improve light absorption in the polymer. According to surface photovoltage spectroscopy, fractal silver electrodes outperform the flat electrodes when the BHJ film thickness is large (>400 nm, 0.4 V photovoltage). Photocurrents of up to 200 microamperes cm(-2) are generated from the bulk heterojunction (BHJ) photoelectrodes under 435 nm LED (10-20 mW cm(-2)) illumination in acetonitrile solution containing 0.005 M ferrocenium hexafluorophosphate as the electron acceptor. The low IPCE values (0.3-0.7%) are due to slow electron transfer to ferrocenium ion and due to shunting along the large metal-polymer interface. Overall, this work provides an initial assessment of the potential of fractal electrodes for organic photovoltaic cells.

  14. Lattice Boltzmann model for three-phase viscoelastic fluid flow

    Science.gov (United States)

    Xie, Chiyu; Lei, Wenhai; Wang, Moran

    2018-02-01

    A lattice Boltzmann (LB) framework is developed for simulation of three-phase viscoelastic fluid flows in complex geometries. This model is based on a Rothman-Keller type model for immiscible multiphase flows which ensures mass conservation of each component in porous media even for a high density ratio. To account for the viscoelastic effects, the Maxwell constitutive relation is correctly introduced into the momentum equation, which leads to a modified lattice Boltzmann evolution equation for Maxwell fluids by removing the normal but excess viscous term. Our simulation tests indicate that this excess viscous term may induce significant errors. After three benchmark cases, the displacement processes of oil by dispersed polymer are studied as a typical example of three-phase viscoelastic fluid flow. The results show that increasing either the polymer intrinsic viscosity or the elastic modulus will enhance the oil recovery.

  15. Nonequilibrium lattice-driven dynamics of stripes in nickelates using time-resolved x-ray scattering

    Energy Technology Data Exchange (ETDEWEB)

    Lee, W.S.; Kung, Y.F.; Moritz, B.; Coslovich, G.; Kaindl, R.A.; Chuang, Y.D.; Moore, R.G.; Lu, D.H.; Kirchmann, P.S.; Robinson, J.S.; Minitti, M.P.; Dakovski, G.; Schlotter, W.F.; Turner, J.J.; Gerber, S.; Sasagawa, T.; Hussain, Z.; Shen, Z.X.; Devereaux, T.P.

    2017-03-13

    We investigate the lattice coupling to the spin and charge orders in the striped nickelate, La 1.75 Sr 0.25 NiO 4 , using time-resolved resonant x-ray scattering. Lattice-driven dynamics of both spin and charge orders are observed when the pump photon energy is tuned to that of an E u bond- stretching phonon. We present a likely scenario for the behavior of the spin and charge order parameters and its implications using a Ginzburg-Landau theory.

  16. Characterization of Charge-Carrier Transport in Semicrystalline Polymers: Electronic Couplings, Site Energies, and Charge-Carrier Dynamics in Poly(bithiophene- alt -thienothiophene) [PBTTT

    KAUST Repository

    Poelking, Carl; Cho, Eunkyung; Malafeev, Alexander; Ivanov, Viktor; Kremer, Kurt; Risko, Chad; Bré das, Jean-Luc; Andrienko, Denis

    2013-01-01

    We establish a link between the microscopic ordering and the charge-transport parameters for a highly crystalline polymeric organic semiconductor, poly(2,5-bis(3-tetradecylthiophen-2-yl)thieno[3,2-b]thiophene) (PBTTT). We find that the nematic and dynamic order parameters of the conjugated backbones, as well as their separation, evolve linearly with temperature, while the side-chain dynamic order parameter and backbone paracrystallinity change abruptly upon the (also experimentally observed) melting of the side chains around 400 K. The distribution of site energies follows the behavior of the backbone paracrystallinity and can be treated as static on the time scale of a single-charge transfer reaction. On the contrary, the electronic couplings between adjacent backbones are insensitive to side-chain melting and vary on a much faster time scale. The hole mobility, calculated after time-averaging of the electronic couplings, reproduces well the value measured in a short-channel thin-film transistor. The results underline that to secure efficient charge transport in lamellar arrangements of conjugated polymers: (i) the electronic couplings should present high average values and fast dynamics, and (ii) the energetic disorder (paracrystallinity) should be small. © 2013 American Chemical Society.

  17. Characterization of Charge-Carrier Transport in Semicrystalline Polymers: Electronic Couplings, Site Energies, and Charge-Carrier Dynamics in Poly(bithiophene- alt -thienothiophene) [PBTTT

    KAUST Repository

    Poelking, Carl

    2013-01-31

    We establish a link between the microscopic ordering and the charge-transport parameters for a highly crystalline polymeric organic semiconductor, poly(2,5-bis(3-tetradecylthiophen-2-yl)thieno[3,2-b]thiophene) (PBTTT). We find that the nematic and dynamic order parameters of the conjugated backbones, as well as their separation, evolve linearly with temperature, while the side-chain dynamic order parameter and backbone paracrystallinity change abruptly upon the (also experimentally observed) melting of the side chains around 400 K. The distribution of site energies follows the behavior of the backbone paracrystallinity and can be treated as static on the time scale of a single-charge transfer reaction. On the contrary, the electronic couplings between adjacent backbones are insensitive to side-chain melting and vary on a much faster time scale. The hole mobility, calculated after time-averaging of the electronic couplings, reproduces well the value measured in a short-channel thin-film transistor. The results underline that to secure efficient charge transport in lamellar arrangements of conjugated polymers: (i) the electronic couplings should present high average values and fast dynamics, and (ii) the energetic disorder (paracrystallinity) should be small. © 2013 American Chemical Society.

  18. Confinement in dually transformed U(1) lattice gauge theory

    International Nuclear Information System (INIS)

    Zach, M.

    1997-10-01

    The aim of this work is a detailed investigation of the confinement mechanism in U(1) lattice gauge theory. In the first chapters we give a review on the definition of compact Abelian gauge theory on space-time lattices, the numerical calculation of physical observables for exploring confinement, and the interpretation of the results in terms of the dual superconductor picture, which is introduced at two levels of description. We work out that the electric field strength and the magnetic currents around a charge pair can be described very well by a classical effective model of Maxwell and London equations, if fluctuations of the occurring fluxoid string are considered. In order to obtain a deeper understanding of confinement in U(1), we extend the duality transformation of the path integral to the correlation functions which are used to calculate expectation values of fields and currents. This not only helps to interpret U(1) lattice gauge theory as a limit of the dual Higgs model, but also opens the possibility for efficient calculations of expectation values in the presence of static charges by simulating the dual model. Using this technique we are able to consider large flux tube lengths, low temperatures, and multiply charged systems without loss of numerical precision. The dual simulation is applied to flux tubes between static charges, to periodically closed flux tubes (torelons), and to doubly charged systems. We find that the behavior of flux tubes for large charge distances cannot be explained by the picture of a classical dual type-II superconductor; the observed roughening of the flux tube agrees very well with the prediction from the effective string description. We also analyze the different contributions to the total energy of the electromagnetic field. For torelons we calculate both the free energy and the total field energy, split the free energy into a string tension and a string fluctuation part, and apply lattice sum rules modified for finite

  19. Charge compensation mechanisms in favor of the incorporation of the Eu3+ ion into the ZnO host lattice

    Science.gov (United States)

    Baira, M.; Bekhti-Siad, A.; Hebali, K.; Bouhani-Benziane, H.; Sahnoun, M.

    2018-05-01

    Eu3+ doped phosphors with charge compensation are potential candidates of red emitting phosphors for lamp applications. Charge compensation improves the luminescence performance of the material. The charge compensation can most probably be achieved by three possible mechanisms: (a) two Zn2+ ions are replaced by one Eu3+ ions and one monovalent cation, 2Zn2+ →Eu3++ Li+, where Li+ is acting as a charge compensator; (b) the charge compensation is provided by a zinc vacancy (VZn) defects, 3Zn2+ → 2Eu3++ VZn, the subscript Zn denotes an ion in a normal zinc site in the lattice; (c) two Zn2+ ions are replaced by one Eu3+ ions with the presence of interstitial oxygen (Oi), 2Zn2+ → 2Eu3++ Oi. Electronic structures of the crystals corresponding to the three models are evaluated by the first-principles quantum mechanical calculations based on the density functional theory. It is found that the charge compensator defects make Eu3+ doping in ZnO energetically more favorable. They break the local symmetry around the Eu3+ ion and lead to deep states below the empty upper band, the conduction band that could facilitate intra-4f shell transitions, which can obviously improve the emission intensity of Eu3+-doped ZnO. Therefore, the effect of these defects on the host crystals electronic band states relative to the Eu3+ states is reported, since both electron transfer and electronically energy transfer processes enhance the performance of optoelectronic devices based on this material. These theoretical insights are helpful for designing rare-earth doped oxide materials with high photoluminescence (PL) performance.

  20. Mayer expansions for Euclidean lattice field theory: Convergence properties and relation with perturbation theory

    International Nuclear Information System (INIS)

    Pordt, A.

    1985-10-01

    The author describes the Mayer expansion in Euclidean lattice field theory by comparing it with the statistical mechanics of polymer systems. In this connection he discusses the Borel summability and the analyticity of the activities on the lattice. Furthermore the relations between renormalization and the Mayer expansion are considered. (HSI)

  1. Topology Optimization of Lightweight Lattice Structural Composites Inspired by Cuttlefish Bone

    Science.gov (United States)

    Hu, Zhong; Gadipudi, Varun Kumar; Salem, David R.

    2018-03-01

    Lattice structural composites are of great interest to various industries where lightweight multifunctionality is important, especially aerospace. However, strong coupling among the composition, microstructure, porous topology, and fabrication of such materials impedes conventional trial-and-error experimental development. In this work, a discontinuous carbon fiber reinforced polymer matrix composite was adopted for structural design. A reliable and robust design approach for developing lightweight multifunctional lattice structural composites was proposed, inspired by biomimetics and based on topology optimization. Three-dimensional periodic lattice blocks were initially designed, inspired by the cuttlefish bone microstructure. The topologies of the three-dimensional periodic blocks were further optimized by computer modeling, and the mechanical properties of the topology optimized lightweight lattice structures were characterized by computer modeling. The lattice structures with optimal performance were identified.

  2. Fermion doubling on a lattice and topological aspects of chiral anomaly

    International Nuclear Information System (INIS)

    Goswami, G.; Bandyopadhyay, P.

    1997-01-01

    The problem of fermion doubling on a lattice has been discussed here from the specific geometrical properties of a lattice structure and topological aspects of chiral anomaly. It is argued that there cannot be chiral anomaly on a lattice and as such there cannot be any conserved charge. This unveils the root cause of fermion doubling, and the unwanted fermions just reflect the geometrical properties of a lattice and may be viewed as to represent the open-quotes fictitiousclose quotes chiral spinors associated with the lattice structure which make chiral fermions anomaly free. copyright 1997 American Institute of Physics

  3. Efficient charge injection in p-type polymer field-effect transistors with low-cost molybdenum electrodes through V2O5 interlayer.

    Science.gov (United States)

    Baeg, Kang-Jun; Bae, Gwang-Tae; Noh, Yong-Young

    2013-06-26

    Here we report high-performance polymer OFETs with a low-cost Mo source/drain electrode by efficient charge injection through the formation of a thermally deposited V2O5 thin film interlayer. A thermally deposited V2O5 interlayer is formed between a regioregular poly(3-hexylthiophene) (rr-P3HT) or a p-type polymer semiconductor containing dodecyl-substituted thienylenevinylene (TV) and dodecylthiophene (PC12TV12T) and the Mo source/drain electrode. The P3HT or PC12TV12T OFETs with the bare Mo electrode exhibited lower charge carrier mobility than those with Au owing to a large barrier height for hole injection (0.5-1.0 eV). By forming the V2O5 layer, the P3HT or PC12TV12T OFETs with V2O5 on the Mo electrode exhibited charge carrier mobility comparable to that of a pristine Au electrode. Best P3HT or PC12TV12T OFETs with 5 nm thick V2O5 on Mo electrode show the charge carrier mobility of 0.12 and 0.38 cm(2)/(V s), respectively. Ultraviolet photoelectron spectroscopy results exhibited the work-function of the Mo electrode progressively changed from 4.3 to 4.9 eV with an increase in V2O5 thickness from 0 to 5 nm, respectively. Interestingly, the V2O5-deposited Mo exhibits comparable Rc to Au, which mainly results from the decreased barrier height for hole carrier injection from the low-cost metal electrode to the frontier molecular orbital of the p-type polymer semiconductor after the incorporation of the transition metal oxide hole injection layer, such as V2O5. This enables the development of large-area, low-cost electronics with the Mo electrodes and V2O5 interlayer.

  4. Influence of polymer size, liposomal composition, surface charge, and temperature on the permeability of pH-sensitive liposomes containing lipid-anchored poly(2-ethylacrylic acid

    Directory of Open Access Journals (Sweden)

    Lu T

    2012-09-01

    Full Text Available Tingli Lu,1 Zhao Wang,2 Yufan Ma,1 Yang Zhang,2 Tao Chen1,21Key Laboratory for Space Bioscience and Biotechnology, School of Life Science, Northwestern Polytechnical University, 2Liposome Research Centre, Xi'an, ChinaBackground: Liposomes containing pH-sensitive polymers are promising candidates for the treatment of tumors and localized infection. This study aimed to identify parameters influencing the extent of contents release from poly(ethylacrylic acid (PEAA vesicles, focusing on the effects of polymer size, lipid composition, vesicle surface charge, and temperature.Methods: Anchored lipid pH-sensitive PEAA was synthesized using PEAA with a molecular weight of 8.4 kDa. PEAA vesicles were prepared by insertion of the lipid-anchored PEAA into preformed large unilamellar vesicles. The preformed liposomes were manipulated by varying the phosphocholine and cholesterol content, and by adding negative or positive charges to the liposomes. A calcein release assay was used to evaluate the effects of polymer size, liposome composition, surface charge, and temperature on liposomal permeability.Results: The release efficiency of the calcein-entrapped vesicles was found to be dependent on the PEAA polymer size. PEAA vesicles containing a phosphatidylcholine to cholesterol ratio of 60:40 (mol/mol released more than 80% of their calcein content when the molecular weight of PEAA was larger than 8.4 kDa. Therefore, the same-sized polymer of 8.4 kDa was used for the rest of study. The calcein release potential was found to decrease as the percentage of cholesterol increased and with an increase in the phosphocholine acyl chain length (DMPC . DPPC . DSPC. Negatively charged and neutral vesicles released similar amounts of calcein, whereas positively charged liposomes released a significant amount of their contents. pH-sensitive release was dependent on temperature. Dramatic content release was observed at higher temperatures.Conclusion: The observed

  5. Fractional quantum Hall states of atoms in optical lattices

    International Nuclear Information System (INIS)

    Soerensen, Anders S.; Demler, Eugene; Lukin, Mikhail D.

    2005-01-01

    We describe a method to create fractional quantum Hall states of atoms confined in optical lattices. We show that the dynamics of the atoms in the lattice is analogous to the motion of a charged particle in a magnetic field if an oscillating quadrupole potential is applied together with a periodic modulation of the tunneling between lattice sites. In a suitable parameter regime the ground state in the lattice is of the fractional quantum Hall type, and we show how these states can be reached by melting a Mott-insulator state in a superlattice potential. Finally, we discuss techniques to observe these strongly correlated states

  6. Weak polyelectrolyte complexation driven by associative charging

    Science.gov (United States)

    Rathee, Vikramjit S.; Zervoudakis, Aristotle J.; Sidky, Hythem; Sikora, Benjamin J.; Whitmer, Jonathan K.

    2018-03-01

    Weak polyelectrolytes are relevant for a wide range of fields; in particular, they have been investigated as "smart" materials for chemical separations and drug delivery. The charges on weak polyelectrolytes are dynamic, causing polymer chains to adopt different equilibrium conformations even with relatively small changes to the surrounding environment. Currently, there exists no comprehensive picture of this behavior, particularly where polymer-polymer interactions have the potential to affect charging properties significantly. In this study, we elucidate the novel interplay between weak polyelectrolyte charging and complexation behavior through coupled molecular dynamics and Monte Carlo simulations. Specifically, we investigate a model of two equal-length and oppositely charging polymer chains in an implicit salt solution represented through Debye-Hückel interactions. The charging tendency of each chain, along with the salt concentration, is varied to determine the existence and extent of cooperativity in charging and complexation. Strong cooperation in the charging of these chains is observed at large Debye lengths, corresponding to low salt concentrations, while at lower Debye lengths (higher salt concentrations), the chains behave in apparent isolation. When the electrostatic coupling is long-ranged, we find that a highly charged chain strongly promotes the charging of its partner chain, even if the environment is unfavorable for an isolated version of that partner chain. Evidence of this phenomenon is supported by a drop in the potential energy of the system, which does not occur at the lower Debye lengths where both potential energies and charge fractions converge for all partner chain charging tendencies. The discovery of this cooperation will be helpful in developing "smart" drug delivery mechanisms by allowing for better predictions for the dissociation point of delivery complexes.

  7. Modeling charge transport properties of cyano-substituted PPV

    International Nuclear Information System (INIS)

    Correia, Helena M.G.; Ramos, Marta M.D.

    2003-01-01

    In recent years, poly (p-phenylenevinylene) (PPV) and its derivatives have attracted much interest due to their applications in light-emitting diodes (LEDs). One of the issues that determine device performance is the transport of charge carriers along the polymer strands. For that reason, we investigate the influence of cyano substitution on geometry and electronic behaviour of PPV chains using self-consistent quantum molecular dynamics simulations. Our results suggest that substitution by cyano groups induce distortion in the PPV chains and a charge rearrangement among the polymer atoms. Specifically addressed is the issue concerning estimates of charge (electron and hole) mobility by computer experiments. Significant differences have been found both in the strength of the electric field needed to move positive and negative charge carriers along the polymer chain as well as in charge mobility

  8. Charge doping and large lattice expansion in oxygen-deficient heteroepitaxial WO3

    Science.gov (United States)

    Mattoni, Giordano; Filippetti, Alessio; Manca, Nicola; Zubko, Pavlo; Caviglia, Andrea D.

    2018-05-01

    Tungsten trioxide (WO3) is a versatile material with widespread applications ranging from electrochromics and optoelectronics to water splitting and catalysis of chemical reactions. For technological applications, thin films of WO3 are particularly appealing, taking advantage from a high surface-to-volume ratio and tunable physical properties. However, the growth of stoichiometric crystalline thin films is challenging because the deposition conditions are very sensitive to the formation of oxygen vacancies. In this paper, we show how background oxygen pressure during pulsed laser deposition can be used to tune the structural and electronic properties of WO3 thin films. By performing x-ray diffraction and low-temperature electrical transport measurements, we find changes in the WO3 lattice volume of up to 10% concomitantly with a resistivity drop of more than five orders of magnitude at room temperature as a function of increased oxygen deficiency. We use advanced ab initio calculations to describe in detail the properties of the oxygen vacancy defect states and their evolution in terms of excess charge concentration. Our results depict an intriguing scenario where structural, electronic, optical, and transport properties of WO3 single-crystal thin films can all be purposely tuned by controlling the oxygen vacancy formation during growth.

  9. DFT-Assisted Polymorph Identification from Lattice Raman Fingerprinting.

    Science.gov (United States)

    Bedoya-Martínez, Natalia; Schrode, Benedikt; Jones, Andrew O F; Salzillo, Tommaso; Ruzié, Christian; Demitri, Nicola; Geerts, Yves H; Venuti, Elisabetta; Della Valle, Raffaele Guido; Zojer, Egbert; Resel, Roland

    2017-08-03

    A combined experimental and theoretical approach, consisting of lattice phonon Raman spectroscopy and density functional theory (DFT) calculations, is proposed as a tool for lattice dynamics characterization and polymorph phase identification. To illustrate the reliability of the method, the lattice phonon Raman spectra of two polymorphs of the molecule 2,7-dioctyloxy[1]benzothieno[3,2-b]benzothiophene are investigated. We show that DFT calculations of the lattice vibrations based on the known crystal structures, including many-body dispersion van der Waals (MBD-vdW) corrections, predict experimental data within an accuracy of ≪5 cm -1 (≪0.6 meV). Due to the high accuracy of the simulations, they can be used to unambiguously identify different polymorphs and to characterize the nature of the lattice vibrations and their relationship to the structural properties. More generally, this work implies that DFT-MBD-vdW is a promising method to describe also other physical properties that depend on lattice dynamics like charge transport.

  10. Status and prospects for the calculation of hadron structure from lattice QCD

    International Nuclear Information System (INIS)

    Renner, Dru B.

    2010-02-01

    Lattice QCD calculations of hadron structure are a valuable complement to many experimental programs as well as an indispensable tool to understand the dynamics of QCD. I present a focused review of a few representative topics chosen to illustrate both the challenges and advances of our community: the momentum fraction, axial charge and charge radius of the nucleon. I will discuss the current status of these calculations and speculate on the prospects for accurate calculations of hadron structure from lattice QCD. (orig.)

  11. Topology in SU(2) lattice gauge theory and parallelization of functional magnetic resonance imaging

    Energy Technology Data Exchange (ETDEWEB)

    Solbrig, Stefan

    2008-07-01

    In this thesis, I discuss topological properties of quenched SU(2) lattice gauge fields. In particular, clusters of topological charge density exhibit a power-law. The exponent of that power-law can be used to validate models for lattice gauge fields. Instead of working with fixed cutoffs of the topological charge density, using the notion of a ''watermark'' is more convenient. Furthermore, I discuss how a parallel computer, originally designed for lattice gauge field simulations, can be used for functional magnetic resonance imaging. Multi parameter fits can be parallelized to achieve almost real-time evaluation of fMRI data. (orig.)

  12. Topology in SU(2) lattice gauge theory and parallelization of functional magnetic resonance imaging

    International Nuclear Information System (INIS)

    Solbrig, Stefan

    2008-01-01

    In this thesis, I discuss topological properties of quenched SU(2) lattice gauge fields. In particular, clusters of topological charge density exhibit a power-law. The exponent of that power-law can be used to validate models for lattice gauge fields. Instead of working with fixed cutoffs of the topological charge density, using the notion of a ''watermark'' is more convenient. Furthermore, I discuss how a parallel computer, originally designed for lattice gauge field simulations, can be used for functional magnetic resonance imaging. Multi parameter fits can be parallelized to achieve almost real-time evaluation of fMRI data. (orig.)

  13. Cellulose nanocrystal: electronically conducting polymer nanocomposites for supercapacitors

    OpenAIRE

    Liew, Soon Yee

    2012-01-01

    This thesis describes the use of cellulose nanocrystals for the fabrication of porous nanocomposites with electronic conducting polymers for electrochemical supercapacitor applications. The exceptional strength and negatively charged surface functionalities on cellulose nanocrystals are utilised in these nanocomposites. The negatively charged surface functionalities on cellulose nanocrystals allow their simultaneous incorporation into electropolymerised, positively charged conducting polymer ...

  14. Flexible polymers in a nematic medium : a Monte Carlo simulation

    NARCIS (Netherlands)

    Vliet, J.H. van; Luyten, M.C.; Brinke, G. ten

    Monte Carlo simulations of self-avoiding random walks surrounded by aligned rods on a square lattice and a simple cubic lattice were performed to address the topological constraints involved for dilute solutions of flexible polymers in a highly oriented nematic solvent. The nematic constraint

  15. Aqueous lubricating properties of charged (ABC) and neutral (ABA) triblock copolymer chains

    DEFF Research Database (Denmark)

    Røn, Troels; Javakhishvili, Irakli; Patil, Navin J.

    2014-01-01

    Application of charged polymer chains as additives for lubricating neutral surfaces in aqueous envi- ronment, especially via polymer physisorption, is generally impeded by the electrostatic repulsion be- tween adjacent polymers on the surface. In this study, we have investigated the adsorption an...... improvement compared to fully charged polymer chains, e.g. poly(acrylic acid)- block -poly(2-methoxyethyl acrylate) (PAA- b -PMEA), which is attributed to dilution of charged moieties on the surface and subsequent improvement of the lubricating fi lm stability......Application of charged polymer chains as additives for lubricating neutral surfaces in aqueous envi- ronment, especially via polymer physisorption, is generally impeded by the electrostatic repulsion be- tween adjacent polymers on the surface. In this study, we have investigated the adsorption...... and aqueous lubricating properties of an amphiphilic triblock copolymer, comprised of a neutral poly(ethylene glycol) (PEG) block, a hydrophobic poly(2-methoxyethyl acrylate) (PMEA) block, and a charged poly(methacrylic acid) (PMAA) block, namely PEG- b -PMEA- b -PMAA. After adsorption onto a nonpolar...

  16. Charge and energy dynamics in photo-excited poly(para-phenylenevinylene) systems

    International Nuclear Information System (INIS)

    Gisslen, L.; Johansson, A.; Stafstroem, S.

    2004-01-01

    We report results from simulations of charge and energy dynamics in poly(para-phenylenevinylene) (PPV) and PPV interacting with C 60 . The simulations were performed by solving the time-dependent Schroedinger equation and the lattice equation of motion simultaneously and nonadiabatically. The electronic system and the coupling of the electrons to the lattice were described by an extended three-dimensional version of the Su-Schrieffer-Heeger model, which also included an external electric field. Electron and lattice dynamics following electronic excitations at different energies have been simulated. The effect of additional lattice energy was also included in the simulations. Our results show that both exciton diffusion and transitions from high to lower lying excitations are stimulated by increasing the lattice energy. Also field induced charge separation occurs faster if the lattice energy is increased. This separation process is highly nonadiabatic and involves a significant rearrangement of the electron distribution. In the case of PPV coupled to C 60 , we observe a spontaneous charge separation. The separation time is in this case limited by the local concentration of C 60 molecules close to the PPV chain

  17. Influence of dehydrated nanotubed titanic acid on charge transport and luminescent properties of polymer light-emitting diodes with fluorescent dye

    Science.gov (United States)

    Qian, Lei; Bera, Debasis; Jin, Zhen-Sheng; Du, Zu-Liang; Xu, Zheng; Teng, Feng; Liu, Wei

    2007-09-01

    In this paper, we discuss the influence of dehydrated nanotubed titanic acid (DNTA) on charge transport and luminescent properties of polymer light-emitting diodes (PLEDs) doped with fluorescent dye. Photoluminescence results confirm the efficient energy transfer from PVK to 4-(dicyanom-ethylene)-2- t-butyl-6-(1,1,7,7-tetramethyljulolidyl-9-enyl)-4H-pyran (DCJTB) and tris-(8-hydroxtquinoline) aluminum (Alq 3) in a DNTA-doped device. The device showed lower turn-on voltages and higher charge current by doping with DNTA, which also caused a shift in the exciton's recombination region.

  18. Reducing burn-in voltage loss in polymer solar cells by increasing the polymer crystallinity

    KAUST Repository

    Heumueller, Thomas

    2014-08-01

    In order to commercialize polymer solar cells, the fast initial performance losses present in many high efficiency materials will have to be managed. This burn-in degradation is caused by light-induced traps and its characteristics depend on which polymer is used. We show that the light-induced traps are in the bulk of the active layer and we find a direct correlation between their presence and the open-circuit voltage loss in devices made with amorphous polymers. Solar cells made with crystalline polymers do not show characteristic open circuit voltage losses, even though light-induced traps are also present in these devices. This indicates that crystalline materials are more resistant against the influence of traps on device performance. Recent work on crystalline materials has shown there is an energetic driving force for charge carriers to leave amorphous, mixed regions of bulk heterojunctions, and charges are dominantly transported in pure, ordered phases. This energetic landscape allows efficient charge generation as well as extraction and also may benefit the stability against light-induced traps. This journal is © the Partner Organisations 2014.

  19. Characterization of the polymer energy landscape in polymer:fullerene bulk heterojunctions with pure and mixed phases

    KAUST Repository

    Sweetnam, Sean

    2014-10-08

    Theoretical and experimental studies suggest that energetic offsets between the charge transport energy levels in different morphological phases of polymer:fullerene bulk heterojunctions may improve charge separation and reduce recombination in polymer solar cells (PSCs). In this work, we use cyclic voltammetry, UV-vis absorption, and ultraviolet photoelectron spectroscopy to characterize hole energy levels in the polymer phases of polymer:fullerene bulk heterojunctions. We observe an energetic offset of up to 150 meV between amorphous and crystalline polymer due to bandgap widening associated primarily with changes in polymer conjugation length. We also observe an energetic offset of up to 350 meV associated with polymer:fullerene intermolecular interactions. The first effect has been widely observed, but the second effect is not always considered despite being larger in magnitude for some systems. These energy level shifts may play a major role in PSC performance and must be thoroughly characterized for a complete understanding of PSC function.

  20. Competition between deformability and charge transport in semiconducting polymers for flexible and stretchable electronics

    International Nuclear Information System (INIS)

    Printz, Adam D.; Lipomi, Darren J.

    2016-01-01

    The primary goal of the field concerned with organic semiconductors is to produce devices with performance approaching that of silicon electronics, but with the deformability—flexibility and stretchability—of conventional plastics. However, an inherent competition between deformability and charge transport has long been observed in these materials, and achieving the extreme (or even moderate) deformability implied by the word “plastic” concurrently with high charge transport may be elusive. This competition arises because the properties needed for high carrier mobilities—e.g., rigid chains in π-conjugated polymers and high degrees of crystallinity in the solid state—are antithetical to deformability. On the device scale, this competition can lead to low-performance yet mechanically robust devices, or high-performance devices that fail catastrophically (e.g., cracking, cohesive failure, and delamination) under strain. There are, however, some observations that contradict the notion of the mutual exclusivity of electronic and mechanical performances. These observations suggest that this problem may not be a fundamental trade-off, but rather an inconvenience that may be negotiated by a logical selection of materials and processing conditions. For example, the selection of the poly(3-alkylthiophene) with a critical side-chain length—poly(3-heptylthiophene) (n = 7)—marries the high deformability of poly(3-octylthiophene) (n = 8) with the high electronic performance (as manifested in photovoltaic efficiency) of poly(3-hexylthiophene) (n = 6). This review explores the relationship between deformability and charge transport in organic semiconductors. The principal conclusions are that reducing the competition between these two parameters is in fact possible, with two demonstrated routes being: (1) incorporation of softer, insulating material into a stiffer, semiconducting material and (2) increasing disorder in a highly ordered film, but not

  1. Competition between deformability and charge transport in semiconducting polymers for flexible and stretchable electronics

    Energy Technology Data Exchange (ETDEWEB)

    Printz, Adam D.; Lipomi, Darren J., E-mail: dlipomi@ucsd.edu [Department of NanoEngineering, University of California, San Diego, 9500 Gilman Drive, Mail Code 0448, La Jolla, California 92093-0448 (United States)

    2016-06-15

    The primary goal of the field concerned with organic semiconductors is to produce devices with performance approaching that of silicon electronics, but with the deformability—flexibility and stretchability—of conventional plastics. However, an inherent competition between deformability and charge transport has long been observed in these materials, and achieving the extreme (or even moderate) deformability implied by the word “plastic” concurrently with high charge transport may be elusive. This competition arises because the properties needed for high carrier mobilities—e.g., rigid chains in π-conjugated polymers and high degrees of crystallinity in the solid state—are antithetical to deformability. On the device scale, this competition can lead to low-performance yet mechanically robust devices, or high-performance devices that fail catastrophically (e.g., cracking, cohesive failure, and delamination) under strain. There are, however, some observations that contradict the notion of the mutual exclusivity of electronic and mechanical performances. These observations suggest that this problem may not be a fundamental trade-off, but rather an inconvenience that may be negotiated by a logical selection of materials and processing conditions. For example, the selection of the poly(3-alkylthiophene) with a critical side-chain length—poly(3-heptylthiophene) (n = 7)—marries the high deformability of poly(3-octylthiophene) (n = 8) with the high electronic performance (as manifested in photovoltaic efficiency) of poly(3-hexylthiophene) (n = 6). This review explores the relationship between deformability and charge transport in organic semiconductors. The principal conclusions are that reducing the competition between these two parameters is in fact possible, with two demonstrated routes being: (1) incorporation of softer, insulating material into a stiffer, semiconducting material and (2) increasing disorder in a highly ordered film, but not

  2. Mapping nanoscale effects of localized noise-source activities on photoconductive charge transports in polymer-blend films

    Science.gov (United States)

    Shekhar, Shashank; Cho, Duckhyung; Cho, Dong-Guk; Yang, Myungjae; Hong, Seunghun

    2018-05-01

    We develolped a method to directly image the nanoscale effects of localized noise-source activities on photoconducting charge transports in domain structures of phase-separated polymer-blend films of Poly(9,9-di-n-octylfluorenyl-2,7-diyl) and Poly(9,9-di-n-octylfluorene-alt-benzothiadiazole). For the imaging, current and noise maps of the polymer-blend were recorded using a conducting nanoprobe in contact with the surface, enabling the conductivity (σ) and noise-source density (N T) mappings under an external stimulus. The blend-films exhibited the phase-separation between the constituent polymers at domains level. Within a domain, high σ (low N T) and low σ (high N T) regions were observed, which could be associated with the ordered and disordered regions of a domain. In the N T maps, we observed that noise-sources strongly affected the conduction mechanism, resulting in a scaling behavior of σ ∝ {{N}{{T}}}-0.5 in both ordered and disordered regions. When a blend film was under an influence of an external stimulus such as a high bias or an illumination, an increase in the σ was observed, but that also resulted in increases in the N T as a trade-off. Interestingly, the Δσ versus ΔN T plot exhibited an unusual scaling behavior of Δσ ∝ {{Δ }}{{N}{{T}}}0.5, which is attributed to the de-trapping of carriers from deep traps by the external stimuli. In addition, we found that an external stimulus increased the conductivity at the interfaces without significantly increasing their N T, which can be the origin of the superior performances of polymer-blend based devices. These results provide valuable insight about the effects of noise-sources on nanoscale optoelectronic properties in polymer-blend films, which can be an important guideline for improving devices based on polymer-blend.

  3. Lattice sigma models with exact supersymmetry

    International Nuclear Information System (INIS)

    Simon Catterall; Sofiane Ghadab

    2004-01-01

    We show how to construct lattice sigma models in one, two and four dimensions which exhibit an exact fermionic symmetry. These models are discretized and twisted versions of conventional supersymmetric sigma models with N=2 supersymmetry. The fermionic symmetry corresponds to a scalar BRST charge built from the original supercharges. The lattice theories possess local actions and exhibit no fermion doubling. In the two and four dimensional theories we show that these lattice theories are invariant under additional discrete symmetries. We argue that the presence of these exact symmetries ensures that no fine tuning is required to achieve N=2 supersymmetry in the continuum limit. As a concrete example we show preliminary numerical results from a simulation of the O(3) supersymmetric sigma model in two dimensions. (author)

  4. Charge transfer processes on electrodes modified by polymer films of metal complexes with Schiff bases

    International Nuclear Information System (INIS)

    Levin, O.V.; Karushev, M.P.; Timonov, A.M.; Alekseeva, E.V.; Zhang, Shuanghua; Malev, V.V.

    2013-01-01

    Electrochemical properties of glassy carbon electrodes modified by two polymer films of different nickel complexes with Schiff base ligands containing methoxy substituents in their aromatic parts were studied in acetonitrile solutions with cyclic voltammetry, quartz crystal microbalance, atomic force microscopy, and impedance spectroscopy. It was observed that introduction of such substituents leads to a noticeable splitting of cycling voltammetric curves into at least two ox/red transitions. In addition, solvent flows accompanying the counter-ions ones during charging/discharge processes within the films appeared significantly greater than those observed in the case of non-substituted ligands. The obtained impedance results as a whole were satisfactorily treated in scope of the so-called model of homogeneous films with two kinds of charge carriers. However, determinations of the Warburg constant as a function of the electrode potential require additional verifications, at least in the ranges of overlapping ox/red transitions. In particular, it was established that in this region the impedance frequency dependence was some superposition of the diffusion (Warburg) and the pseudo-capacitive constituents. This, most likely, resulted from the presence of three kinds of charge carriers in the film interior

  5. Are topological charge fluctuations in QCD instanton dominated?

    International Nuclear Information System (INIS)

    Edwards, Robert G.; Heller, Urs M.

    2002-01-01

    We consider a recent proposal by Horvath et al. to address the question of whether topological charge fluctuations in QCD are instanton dominated via the response of fermions using lattice fermions with exact chiral symmetry, the overlap fermions. Considering several volumes and lattice spacings, we find strong evidence for chirality of a finite density of low-lying eigenvectors of the overlap-Dirac operator in the regions where these modes are peaked. This result suggests instanton dominance of topological charge fluctuations in quenched QCD

  6. Are Topological Charge Fluctuations in QCD Instanton Dominated?

    International Nuclear Information System (INIS)

    Edwards, Robert G.; Heller, Urs M.

    2001-01-01

    We consider a recent proposal by Horvath et al. to address the question whether topological charge fluctuations in QCD are instanton dominated via the response of fermions using lattice fermions with exact chiral symmetry, the overlap fermions. Considering several volumes and lattice spacings we find strong evidence for chirality of a finite density of low-lying eigenvectors of the overlap-Dirac operator in the regions where these modes are peaked. This result suggests instanton dominance of topological charge fluctuations in quenched QCD

  7. Structure/property relationships in polymer membranes for water purification and energy applications

    Science.gov (United States)

    Geise, Geoffrey

    Providing sustainable supplies of purified water and energy is a critical global challenge for the future, and polymer membranes will play a key role in addressing these clear and pressing global needs for water and energy. Polymer membrane-based processes dominate the desalination market, and polymer membranes are crucial components in several rapidly developing power generation and storage applications that rely on membranes to control rates of water and/or ion transport. Much remains unknown about the influence of polymer structure on intrinsic water and ion transport properties, and these relationships must be developed to design next generation polymer membrane materials. For desalination applications, polymers with simultaneously high water permeability and low salt permeability are desirable in order to prepare selective membranes that can efficiently desalinate water, and a tradeoff relationship between water/salt selectivity and water permeability suggests that attempts to prepare such materials should rely on approaches that do more than simply vary polymer free volume. One strategy is to functionalize hydrocarbon polymers with fixed charge groups that can ionize upon exposure to water, and the presence of charged groups in the polymer influences transport properties. Additionally, in many emerging energy applications, charged polymers are exposed to ions that are very different from sodium and chloride. Specific ion effects have been observed in charged polymers, and these effects must be understood to prepare charged polymers that will enable emerging energy technologies. This presentation discusses research aimed at further understanding fundamental structure/property relationships that govern water and ion transport in charged polymer films considered for desalination and electric potential field-driven applications that can help address global needs for clean water and energy.

  8. Lattice QCD for Baryon Rich Matter – Beyond Taylor Expansions

    Energy Technology Data Exchange (ETDEWEB)

    Bornyakov, V. [ITEP, B. Cheremushkinskaya 25, Moscow, 117218 (Russian Federation); School of Biomedicine, Far Eastern Federal University, Sukhanova 8, Vladivostok 690950 (Russian Federation); Boyda, D. [School of Biomedicine, Far Eastern Federal University, Sukhanova 8, Vladivostok 690950 (Russian Federation); Goy, V. [School of Natural Sciences, Far Eastern Federal University, Sukhanova 8, Vladivostok 690950 (Russian Federation); Molochkov, A. [School of Biomedicine, Far Eastern Federal University, Sukhanova 8, Vladivostok 690950 (Russian Federation); Nakamura, A. [School of Biomedicine, Far Eastern Federal University, Sukhanova 8, Vladivostok 690950 (Russian Federation); Research Center for Nuclear Physics (RCNP), Osaka University, Ibaraki, Osaka, 567-0047 (Japan); Theoretical Research Division, Nishina Center, RIKEN, Wako 351-0198 (Japan); Nikolaev, A. [School of Biomedicine, Far Eastern Federal University, Sukhanova 8, Vladivostok 690950 (Russian Federation); Zakharov, V.I. [ITEP, B. Cheremushkinskaya 25, Moscow, 117218 (Russian Federation); School of Biomedicine, Far Eastern Federal University, Sukhanova 8, Vladivostok 690950 (Russian Federation); Moscow Inst Phys & Technol, Dolgoprudny, Moscow Region, 141700 (Russian Federation)

    2016-12-15

    We discuss our study for exploring the QCD phase diagram based on the lattice QCD. To go beyond the Taylor expansion and to reach higher density regions, we employ the canonical approach. In order to produce lattice data which meet experimental situation as much as possible, we propose a canonical approach with the charge and baryon number. We present our lattice QCD GPU code for this project which employs the clover improved Wilson fermions and Iwasaki gauge action to investigate pure imaginary chemical potential.

  9. Lattice QCD for Baryon Rich Matter – Beyond Taylor Expansions

    International Nuclear Information System (INIS)

    Bornyakov, V.; Boyda, D.; Goy, V.; Molochkov, A.; Nakamura, A.; Nikolaev, A.; Zakharov, V.I.

    2016-01-01

    We discuss our study for exploring the QCD phase diagram based on the lattice QCD. To go beyond the Taylor expansion and to reach higher density regions, we employ the canonical approach. In order to produce lattice data which meet experimental situation as much as possible, we propose a canonical approach with the charge and baryon number. We present our lattice QCD GPU code for this project which employs the clover improved Wilson fermions and Iwasaki gauge action to investigate pure imaginary chemical potential.

  10. Topology in SU(2) lattice gauge theory and parallelization of functional magnetic resonance imaging

    Energy Technology Data Exchange (ETDEWEB)

    Solbrig, Stefan

    2008-07-01

    In this thesis, I discuss topological properties of quenched SU(2) lattice gauge fields. In particular, clusters of topological charge density exhibit a power-law. The exponent of that power-law can be used to validate models for lattice gauge fields. Instead of working with fixed cutoffs of the topological charge density, using the notion of a ''watermark'' is more convenient. Furthermore, I discuss how a parallel computer, originally designed for lattice gauge field simulations, can be used for functional magnetic resonance imaging. Multi parameter fits can be parallelized to achieve almost real-time evaluation of fMRI data. (orig.)

  11. Stress Induced Charge-Ordering Process in LiMn_2O_4

    International Nuclear Information System (INIS)

    Chen, Yan; Yu, Dunji; An, Ke

    2016-01-01

    In this letter we report the stress-induced Mn charge-ordering process in the LiMn_2O_4 spinel, evidenced by the lattice strain evolutions due to the Jahn–Teller effects. In situ neutron diffraction reveals the initial stage of this process at low stress, indicating the eg electron localization at the preferential Mn sites during the early phase transition as an underlying charge-ordering mechanism in the charge-frustrated LiMn_2O_4. The initial stage of this transition exhibits as a progressive lattice and charge evolution, without showing a first-order behavior.

  12. Axial nucleon form factors from lattice QCD

    International Nuclear Information System (INIS)

    Alexandrou, C.; Brinet, M.; Carbonell, J.; Harraud, P. A.; Papinutto, M.; Constantinou, M.; Guichon, P.; Jansen, K.; Korzec, T.

    2011-01-01

    We present results on the nucleon axial form factors within lattice QCD using two flavors of degenerate twisted mass fermions. Volume effects are examined using simulations at two volumes of spatial length L=2.1 fm and L=2.8 fm. Cut-off effects are investigated using three different values of the lattice spacings, namely a=0.089 fm, a=0.070 fm and a=0.056 fm. The nucleon axial charge is obtained in the continuum limit and chirally extrapolated to the physical pion mass enabling comparison with experiment.

  13. Osmotic pressure of ring polymer solutions : A Monte Carlo study

    NARCIS (Netherlands)

    Flikkema, Edwin; Brinke, Gerrit ten

    2000-01-01

    Using the wall theorem, the osmotic pressure of ring polymers in solution has been determined using an off-lattice topology conserving Monte Carlo algorithm. The ring polymers are modeled as freely-jointed chains with point-like beads, i.e., under conditions corresponding to θ-conditions for the

  14. Electron-lattice Interaction and Nonlinear Excitations in Cuprate Structures

    International Nuclear Information System (INIS)

    Paulsen, J.; Eschrig, H.; Drechsler, S.L.; Malek, J.

    1995-01-01

    A low temperature lattice modulation of the chains of the YBa 2 Cu 3 O 7 is considered by deriving a Hamiltonian of electron-lattice interaction from density-functional calculations for deformed lattice and solving it for the groundstate. Hubbard-type Coulomb interaction is included. The obtained groundstate is a charge-density-wave state with a pereodicity of four lattice constants and a gap for one-electron excitations of about 1eV, sensitively depending on parameters of the Hamiltonian. There are lots of polaronic and solitonic excitations with formation energies deep in the gap, which can pin the Fermi level and thus produce again metallicity of the chain. They might also contribute to pairing of holes in adjacent CuO 2 -planes. (author)

  15. Lattice location of Mn in GaAs and GaN

    CERN Document Server

    De Coster, Arnaud; Vantomme, André; Temst, Kristiaan

    The field of dilute magnetic semiconductors (DMS) has seen a lot of development in the past decades, both from a fundamental interest in the link between magnetic and conducting properties and with an eye to potential applications in computer technology. While the presence of semiconducting properties and magnetism in a given material is not out of the ordinary, DMS materials stand out because the charge carriers actually mediate between magnetic moments in the lattice, causing the ferromagnetic ordering. These magnetic moments and charge carriers are supplied by transition-metal (TM) dopants in a classic semiconductor. The location where these dopants are incorporated will determine if they will act as either an acceptor or donor and how they will couple to other magnetic moments. Hence, in order to achieve a better understanding of DMS, accurate knowledge of the lattice location the TM takes up in the crystal is vital. In this thesis the lattice location of Mn in GaAs and GaN is studied, two model materials...

  16. Hamiltonian approach to the lattice massive Schwinger model

    International Nuclear Information System (INIS)

    Sidorov, A.V.; Zastavenko, L.G.

    1996-01-01

    The authors consider the limit e 2 /m 2 much-lt 1 of the lattice massive Schwinger model, i.e., the lattice massive QED in two space-time dimensions, up to lowest order in the effective coupling constant e 2 /m 2 . Here, m is the fermion mass parameter and e is the electron charge. They compare their lattice QED model with the analogous continuous space and lattice space models, (CSM and LSM), which do not take account of the zero momentum mode, z.m.m., of the vector potential. The difference is that (due to extra z.m.m. degree of freedom) to every eigenstate of the CSM and LSM there corresponds a family of eigenstates of the authors lattice QED with the parameter λ. They restrict their consideration to small values of the parameter λ. Then, the energies of the particle states of their lattice QED and LSM do coincide (in their approximation). In the infinite periodicity length limit the Hamiltonian of the authors lattice QED (as well as the Hamiltonian of the LSM) possesses two different Hilbert spaces of eigenfunctions. Thus, in this limit the authors lattice QED model (as well as LSM) describes something like two connected, but different, worlds

  17. Vortex structure in abelian-projected lattice gauge theory

    International Nuclear Information System (INIS)

    Ambjoern, J.; Giedt, J.; Greensite, J.

    2000-01-01

    We report on a breakdown of both monopole dominance and positivity in abelian-projected lattice Yang-Mills theory. The breakdown is associated with observables involving two units of the abelian charge. We find that the projected lattice has at most a global Z 2 symmetry in the confined phase, rather than the global U(1) symmetry that might be expected in a dual superconductor or monopole Coulomb gas picture. Implications for monopole and center vortex theories of confinement are discussed

  18. Plot of charged nuclear particles in polymers

    International Nuclear Information System (INIS)

    Gallardo H, J.I.L.

    1975-01-01

    Experiments were made in order to obtain particle tracks and fission fragments in polymers. To increase the damage the polymer is attacked chemically with a solution of KOH, NaOH or other chemical agent, whose concentration depends of the polymer to be treated, maintaining a constant temperature during the process. To count the tracks which perforate the film, a spark counter with controlled nitrogen atmosphere was constructed. In the experiments which were made in order to detect particles, films of cellulose nitrate known as xylonite, daicel and red paper were used. For the detection of fission products, cellulose triacetate and cellulose polycarbonate films, known as kodacel and kimfol were used. The particle tracks on the treated films were optically counted with a microscope. They had a diameter between 12 and 30 microns, and when the thickness of the film permitted it the tracks consisted in perforations from one to another side of the film. The obtained results have permitted to have the necessary reproducibility for the realization of quantitative analysis of irradiations which can be applied to neutron dosimetry. (author)

  19. Squeezing out hydrated protons: low-frictional-energy triboelectric insulator charging on a microscopic scale

    Directory of Open Access Journals (Sweden)

    Nikolaus Knorr

    2011-06-01

    Full Text Available Though triboelectric charging of insulators is common, neither its mechanism nor the nature of the charge is well known. Most research has focused on the integral amount of charge transferred between two materials upon contact, establishing, e.g., a triboelectric series. Here, the charge distribution of tracks on insulating polymer films rubbed by polymer-covered pointed swabs is investigated in high resolution by Kelvin probe force microscopy. Pronounced bipolar charging was observed for all nine rubbing combinations of three different polymers, with absolute surface potentials of up to several volts distributed in streaks along the rubbing direction and varying in polarity on μm-length scales perpendicular to the rubbing direction. Charge densities increased considerably for rubbing in higher relative humidity, for higher rubbing loads, and for more hydrophilic polymers. The ends of rubbed tracks had positively charged rims. Surface potential decay with time was strongly accelerated in increased humidity, particularly for polymers with high water permeability. Based on these observations, a mechanism is proposed of triboelectrification by extrusions of prevalently hydrated protons, stemming from adsorbed and dissociated water, along pressure gradients on the surface by the mechanical action of the swab. The validity of this mechanism is supported by explanations given recently in the literature for positive streaming currents of water at polymer surfaces and by reports of negative charging of insulators tapped by accelerated water droplets and of potential built up between the front and the back of a rubbing piece, observations already made in the 19th century. For more brittle polymers, strongly negatively charged microscopic abrasive particles were frequently observed on the rubbed tracks. The negative charge of those particles is presumably due in part to triboemission of electrons by polymer chain scission, forming radicals and negatively

  20. High Charge Carrier Mobility Polymers for Organic Transistors

    OpenAIRE

    Erdmann, Tim

    2017-01-01

    I) Introduction p-Conjugated polymers inherently combine electronic properties of inorganic semiconductor crystals and material characteristics of organic plastics due to their special molecular design. This unique combination has led to developing new unconventional optoelectronic technologies and, further, resulted in the evolution of semiconducting polymers (SCPs) as fundamental components for novel electronic devices, such as organic field-effect transistors (OFETs), organic light-emit...

  1. Solid polymer electrolytes

    Science.gov (United States)

    Abraham, Kuzhikalail M.; Alamgir, Mohamed; Choe, Hyoun S.

    1995-01-01

    This invention relates to Li ion (Li.sup.+) conductive solid polymer electrolytes composed of poly(vinyl sulfone) and lithium salts, and their use in all-solid-state rechargeable lithium ion batteries. The lithium salts comprise low lattice energy lithium salts such as LiN(CF.sub.3 SO.sub.2).sub.2, LiAsF.sub.6, and LiClO.sub.4.

  2. Microscopic theory for coupled atomistic magnetization and lattice dynamics

    Science.gov (United States)

    Fransson, J.; Thonig, D.; Bessarab, P. F.; Bhattacharjee, S.; Hellsvik, J.; Nordström, L.

    2017-12-01

    A coupled atomistic spin and lattice dynamics approach is developed which merges the dynamics of these two degrees of freedom into a single set of coupled equations of motion. The underlying microscopic model comprises local exchange interactions between the electron spin and magnetic moment and the local couplings between the electronic charge and lattice displacements. An effective action for the spin and lattice variables is constructed in which the interactions among the spin and lattice components are determined by the underlying electronic structure. In this way, expressions are obtained for the electronically mediated couplings between the spin and lattice degrees of freedom, besides the well known interatomic force constants and spin-spin interactions. These former susceptibilities provide an atomistic ab initio description for the coupled spin and lattice dynamics. It is important to notice that this theory is strictly bilinear in the spin and lattice variables and provides a minimal model for the coupled dynamics of these subsystems and that the two subsystems are treated on the same footing. Questions concerning time-reversal and inversion symmetry are rigorously addressed and it is shown how these aspects are absorbed in the tensor structure of the interaction fields. By means of these results regarding the spin-lattice coupling, simple explanations of ionic dimerization in double-antiferromagnetic materials, as well as charge density waves induced by a nonuniform spin structure, are given. In the final parts, coupled equations of motion for the combined spin and lattice dynamics are constructed, which subsequently can be reduced to a form which is analogous to the Landau-Lifshitz-Gilbert equations for spin dynamics and a damped driven mechanical oscillator for the ionic motion. It is important to notice, however, that these equations comprise contributions that couple these descriptions into one unified formulation. Finally, Kubo-like expressions for

  3. The role of polymer dots on efficiency enhancement of organic solar cells: Improving charge transport property

    Science.gov (United States)

    Li, Jinfeng; Zhang, Xinyuan; Liu, Chunyu; Li, Zhiqi; He, Yeyuan; Zhang, Zhihui; Shen, Liang; Guo, Wenbin; Ruan, Shengping

    2017-07-01

    In this work, poly(9,9-dioctylfluorene)-co-(4,7-di-2-thienyl-2,1,3-benzothiadiazole) (PF-5DTBT) and copolymer poly(styrene-co-maleic anhydride) (PSMA) dots were prepared as additive for active layer doping to enhance the power conversion efficiency (PCE) of organic solar cells (OSCs), which based on poly[N-9″-hepta-decanyl-2,7-carbazole-alt-5,5-(4‧,7‧-di-2-thienyl-2‧,1‧,3‧-benzothiadiazole) (PCDTBT) and [6,6]-phenyl C71 butyric acid methyl-ester (PC71BM). A high efficiency of 7.40% was achieved due to increase of short-circuit current (Jsc) and fill factor (FF). The operation mechanism of OSCs doping with polymer dots was investigated, which demonstrated that the efficiency enhancement ascribes to improvement of electrical properties, such as exciton generation, exction dissociation, charge transport, and charge collection.

  4. Polymer-Based Surfaces Designed to Reduce Biofilm Formation: From Antimicrobial Polymers to Strategies for Long-Term Applications.

    Science.gov (United States)

    Riga, Esther K; Vöhringer, Maria; Widyaya, Vania Tanda; Lienkamp, Karen

    2017-10-01

    Contact-active antimicrobial polymer surfaces bear cationic charges and kill or deactivate bacteria by interaction with the negatively charged parts of their cell envelope (lipopolysaccharides, peptidoglycan, and membrane lipids). The exact mechanism of this interaction is still under debate. While cationic antimicrobial polymer surfaces can be very useful for short-term applications, they lose their activity once they are contaminated by a sufficiently thick layer of adhering biomolecules or bacterial cell debris. This layer shields incoming bacteria from the antimicrobially active cationic surface moieties. Besides discussing antimicrobial surfaces, this feature article focuses on recent strategies that were developed to overcome the contamination problem. This includes bifunctional materials with simultaneously presented antimicrobial and protein-repellent moieties; polymer surfaces that can be switched from an antimicrobial, cell-attractive to a cell-repellent state; polymer surfaces that can be regenerated by enzyme action; degradable antimicrobial polymers; and antimicrobial polymer surfaces with removable top layers. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  5. Hybrid polymer-inorganic photovoltaic cells

    NARCIS (Netherlands)

    Beek, W.J.E.; Janssen, R.A.J.; Merhari, L.

    2009-01-01

    Composite materials made from organic conjugated polymers and inorganic semiconductors such as metal oxides attract considerable interest for photovoltaic applications. Hybrid polymer-inorganic solar cells offer the opportunity to combine the beneficial properties of the two materials in charge

  6. Interaction of crystalline beams with a storage ring lattice

    International Nuclear Information System (INIS)

    Hofmann, I.; Struckmeier, J.

    1989-01-01

    We present the results of numerical calculations for beams in realistic storage ring lattices under conditions, where crystalline order could be expected, at least in principle. In particular we discuss the effect of space charge, envelope instabilities, bending magnets and of cooling strength. Our conclusions on the lattice design require high symmetry and a small betatron tune. For three-dimensional ordering we find in addition that typically an e-folding of cooling is necessary after each bending section. The formation of order in a one- dimensional chain puts no restriction on the lattice, and a fraction of an e-folding of cooling once per revolution has been found sufficient. (orig.)

  7. A New Ultra Fast Conduction Mechanism in Insulating Polymer Nanocomposites

    Directory of Open Access Journals (Sweden)

    M. Xu

    2011-01-01

    Full Text Available A brand new phenomenon, namely, electrical conduction via soliton-like ultra fast space charge pulses, recently identified in unfilled cross-linked polyethylene, is shown for the first time to occur in insulating polymer nanocomposites and its characteristics correlated with the electromechanical properties of nanostructured materials. These charge pulses are observed to cross the insulation under low electrical field in epoxy-based nanocomposites containing nanosilica particles with relative weights of 1%, 5%, 10%, and 20% at speeds orders of magnitude higher than those expected for carriers in insulating polymers. The characteristics of mobility, magnitude and repetition rate for both positive and negative charge pulses are studied in relation to nanofiller concentration. The results show that the ultra fast charge pulses (packets are affected significantly by the concentration of nanoparticles. An explanation is presented in terms of a new conduction mechanism where the mechanical properties of the polymer and movement of polymer chains play an important role in the injection and transport of charge in the form of pulses. Here, the charge transport is not controlled by traps. Instead, it is driven by the contribution of polarization and the resultant electromechanical compression, which is substantially affected by the introduction of nanoparticles into the base polymer.

  8. Nucleon structure by Lattice QCD computations with twisted mass fermions

    International Nuclear Information System (INIS)

    Harraud, P.A.

    2010-11-01

    Understanding the structure of the nucleon from quantum chromodynamics (QCD) is one of the greatest challenges of hadronic physics. Only lattice QCD allows to determine numerically the values of the observables from ab-initio principles. This thesis aims to study the nucleon form factors and the first moments of partons distribution functions by using a discretized action with twisted mass fermions. As main advantage, the discretization effects are suppressed at first order in the lattice spacing. In addition, the set of simulations allows a good control of the systematical errors. After reviewing the computation techniques, the results obtained for a wide range of parameters are presented, with lattice spacings varying from 0.0056 fm to 0.089 fm, spatial volumes from 2.1 up to 2.7 fm and several pion masses in the range of 260-470 MeV. The vector renormalization constant was determined in the nucleon sector with improved precision. Concerning the electric charge radius, we found a finite volume effect that provides a key towards an explanation of the chiral dependence of the physical point. The results for the magnetic moment, the axial charge, the magnetic and axial charge radii, the momentum and spin fractions carried by the quarks show no dependence on the lattice spacing nor volume. In our range of pion masses, their values show a deviation from the experimental values. Their chiral behaviour do not exhibit the curvature predicted by the chiral perturbation theory which could explain the apparent discrepancy. (author)

  9. Positively charged polymers modulate the fate of human mesenchymal stromal cells via ephrinB2/EphB4 signaling

    Directory of Open Access Journals (Sweden)

    Ilenia De Luca

    2016-09-01

    Full Text Available Understanding the mechanisms by which mesenchymal stromal cells (MSCs interact with the physical properties (e.g. topography, charge, ζ-potential, and contact angle of polymeric surfaces is essential to design new biomaterials capable of regulating stem cell behavior. The present study investigated the ability of two polymers (pHM1 and pHM3 with different positive surface charge densities to modulate the differentiation of MSCs into osteoblast-like phenotype via cell-cell ephrinB2/EphB4 signaling. Although pHM1 promoted the phosphorylation of EphB4, leading to cell differentiation, pHM3, characterized by a high positive surface charge density, had no significant effect on EphB4 activation or MSCs differentiation. When the MSCs were cultured on pHM1 in the presence of a forward signaling blocking peptide, the osteoblast differentiation was compromised. Our results demonstrated that the ephrinB2/EphB4 interaction was required for MSCs differentiation into an osteoblast-like phenotype and that the presence of a high positive surface charge density altered this interaction.

  10. Harmonic Lattice Dynamics of Germanium

    Energy Technology Data Exchange (ETDEWEB)

    Nelin, G

    1974-07-01

    The phonon dispersion relations of the DELTA-, LAMBDA-, and SIGMA-directions of germanium at 80 K are analysed in terms of current harmonic lattice dynamical models. On the basis of this experience, a new model is proposed which gives a unified account of the strong points of the previous models. The principal elements of the presented theory are quasiparticle bond charges combined with a valence force field.

  11. Harmonic Lattice Dynamics of Germanium

    International Nuclear Information System (INIS)

    Nelin, G.

    1974-01-01

    The phonon dispersion relations of the Δ-, Λ-, and Σ-directions of germanium at 80 K are analysed in terms of current harmonic lattice dynamical models. On the basis of this experience, a new model is proposed which gives a unified account of the strong points of the previous models. The principal elements of the presented theory are quasiparticle bond charges combined with a valence force field

  12. Hadronic matrix elements in lattice QCD

    International Nuclear Information System (INIS)

    Jaeger, Benjamin

    2014-01-01

    The lattice formulation of Quantum ChromoDynamics (QCD) has become a reliable tool providing an ab initio calculation of low-energy quantities. Despite numerous successes, systematic uncertainties, such as discretisation effects, finite-size effects, and contaminations from excited states, are inherent in any lattice calculation. Simulations with controlled systematic uncertainties and close to the physical pion mass have become state-of-the-art. We present such a calculation for various hadronic matrix elements using non-perturbatively O(a)-improved Wilson fermions with two dynamical light quark flavours. The main topics covered in this thesis are the axial charge of the nucleon, the electro-magnetic form factors of the nucleon, and the leading hadronic contributions to the anomalous magnetic moment of the muon. Lattice simulations typically tend to underestimate the axial charge of the nucleon by 5-10%. We show that including excited state contaminations using the summed operator insertion method leads to agreement with the experimentally determined value. Further studies of systematic uncertainties reveal only small discretisation effects. For the electro-magnetic form factors of the nucleon, we see a similar contamination from excited states as for the axial charge. The electro-magnetic radii, extracted from a dipole fit to the momentum dependence of the form factors, show no indication of finite-size or cutoff effects. If we include excited states using the summed operator insertion method, we achieve better agreement with the radii from phenomenology. The anomalous magnetic moment of the muon can be measured and predicted to very high precision. The theoretical prediction of the anomalous magnetic moment receives contribution from strong, weak, and electro-magnetic interactions, where the hadronic contributions dominate the uncertainties. A persistent 3σ tension between the experimental determination and the theoretical calculation is found, which is

  13. Charge Separation in Intermixed Polymer:PC70BM Photovoltaic Blends: Correlating Structural and Photophysical Length Scales as a Function of Blend Composition

    KAUST Repository

    Utzat, Hendrik

    2017-04-24

    A key challenge in achieving control over photocurrent generation by bulk-heterojunction organic solar cells is understanding how the morphology of the active layer impacts charge separation and in particular the separation dynamics within molecularly intermixed donor-acceptor domains versus the dynamics between phase-segregated domains. This paper addresses this issue by studying blends and devices of the amorphous silicon-indacenodithiophene polymer SiIDT-DTBT and the acceptor PCBM. By changing the blend composition, we modulate the size and density of the pure and intermixed domains on the nanometer length scale. Laser spectroscopic studies show that these changes in morphology correlate quantitatively with the changes in charge separation dynamics on the nanosecond time scale and with device photocurrent densities. At low fullerene compositions, where only a single, molecularly intermixed polymer-fullerene phase is observed, photoexcitation results in a ∼ 30% charge loss from geminate polaron pair recombination, which is further studied via light intensity experiments showing that the radius of the polaron pairs in the intermixed phase is 3-5 nm. At high fullerene compositions (≥67%), where the intermixed domains are 1-3 nm and the pure fullerene phases reach ∼4 nm, the geminate recombination is suppressed by the reduction of the intermixed phase, making the fullerene domains accessible for electron escape.

  14. Diketopyrrolopyrrole Polymers for Organic Solar Cells.

    Science.gov (United States)

    Li, Weiwei; Hendriks, Koen H; Wienk, Martijn M; Janssen, René A J

    2016-01-19

    Conjugated polymers have been extensively studied for application in organic solar cells. In designing new polymers, particular attention has been given to tuning the absorption spectrum, molecular energy levels, crystallinity, and charge carrier mobility to enhance performance. As a result, the power conversion efficiencies (PCEs) of solar cells based on conjugated polymers as electron donor and fullerene derivatives as electron acceptor have exceeded 10% in single-junction and 11% in multijunction devices. Despite these efforts, it is notoriously difficult to establish thorough structure-property relationships that will be required to further optimize existing high-performance polymers to their intrinsic limits. In this Account, we highlight progress on the development and our understanding of diketopyrrolopyrrole (DPP) based conjugated polymers for polymer solar cells. The DPP moiety is strongly electron withdrawing and its polar nature enhances the tendency of DPP-based polymers to crystallize. As a result, DPP-based conjugated polymers often exhibit an advantageously broad and tunable optical absorption, up to 1000 nm, and high mobilities for holes and electrons, which can result in high photocurrents and good fill factors in solar cells. Here we focus on the structural modifications applied to DPP polymers and rationalize and explain the relationships between chemical structure and organic photovoltaic performance. The DPP polymers can be tuned via their aromatic substituents, their alkyl side chains, and the nature of the π-conjugated segment linking the units along the polymer chain. We show that these building blocks work together in determining the molecular conformation, the optical properties, the charge carrier mobility, and the solubility of the polymer. We identify the latter as a decisive parameter for DPP-based organic solar cells because it regulates the diameter of the semicrystalline DPP polymer fibers that form in the photovoltaic blends with

  15. Techniques for transparent lattice measurement and correction

    Science.gov (United States)

    Cheng, Weixing; Li, Yongjun; Ha, Kiman

    2017-07-01

    A novel method has been successfully demonstrated at NSLS-II to characterize the lattice parameters with gated BPM turn-by-turn (TbT) capability. This method can be used at high current operation. Conventional lattice characterization and tuning are carried out at low current in dedicated machine studies which include beam-based measurement/correction of orbit, tune, dispersion, beta-beat, phase advance, coupling etc. At the NSLS-II storage ring, we observed lattice drifting during beam accumulation in user operation. Coupling and lifetime change while insertion device (ID) gaps are moved. With the new method, dynamical lattice correction is possible to achieve reliable and productive operations. A bunch-by-bunch feedback system excites a small fraction (∼1%) of bunches and gated BPMs are aligned to see those bunch motions. The gated TbT position data are used to characterize the lattice hence correction can be applied. As there are ∼1% of total charges disturbed for a short period of time (several ms), this method is transparent to general user operation. We demonstrated the effectiveness of these tools during high current user operation.

  16. Charge-lattice interplay in layered cobaltates RBaCo2O5+x

    Science.gov (United States)

    Lavrov, A. N.; Kameneva, M. Yu.; Kozeeva, L. P.; Zhdanov, K. R.

    2017-10-01

    X-ray diffraction, electrical resistivity and thermal expansion measurements are used to study the interrelation between the structural, magnetic and electron-transport peculiarities in RBaCo2O5+x (R=Y, Gd) over a wide range of oxygen contents. We find that the anisotropic lattice strain caused by the oxygen chain ordering in these compounds favors the metallic state and is a necessary condition for the coupled insulator-to-metal and spin-state phase transitions to occur. The obtained data point to the key role of the crystal lattice in selecting the preferred spin and orbital states of cobalt ions.

  17. QCD with 2 light quark flavours: thermodynamics on a 163 x 8 lattice and glueballs and topological charge on a 163 x 32 lattice

    International Nuclear Information System (INIS)

    Bitar, K.M.; Edwards, R.; Gottlieb, S.; Heller, U.M.; Kennedy, A.D.; Kim, S.; Kogut, J.B.; Krasnitz, A.; Liu, W.; Ogilvie, M.C.; Renken, R.L.; Sinclair, D.K.; Sugar, R.L.; Teper, M.; Toussaint, D.; Wang, K.C.

    1993-01-01

    The HTMCGC collaboration has been simulating lattice QCD with two light staggered quarks with masses m q = 0.0125 and also m q = 0.00625 on a 16 3 x 8 lattice. We have been studying the behaviour of the transition from hadronic matter to a quark-gluon plasma and the properties of that plasma. We have been measuring entropy densities, Debye and hadronic screening lengths, the spacial string tension and topological susceptibility in addition to the standard order parameters. The HEMCGC collaboration has simulated lattice QCD with two light staggered quarks, m q = 0.025 and m q = 0.010 on a 16 3 x 32 lattice. We have measured the glueball spectrum and topological susceptibilities for these runs. (orig.)

  18. QCD with 2 light quark flavours: Thermodynamics on a 163 x 8 lattice and glueballs and topological charge on a 163 x 32 lattice

    International Nuclear Information System (INIS)

    Sinclair, D.K.

    1992-01-01

    The HTMCGC collaboration has been simulating lattice QCD with two light staggered quarks with masses m q = 0.0125 and also m q = 0.00625 on a 16 3 x 8 lattice. We have been studying the behavior of the transition from hadronic matter to a quark-gluon plasma and the properties of that plasma. We have been measuring entropy densities, Debye and hadronic screening lengths, the spacial string tension and topological susceptibility in addition to the standard order parameters. The HEMCGC collaboration has simulated lattice QCD with two light staggered quarks,m q = 0.025 and m q = 0.010 on a 16 3 x 32 lattice. We have measured the glueball spectrum and topological susceptibilities for these runs

  19. Microwave Amplitude Modulation Technique to Measure Spin-Lattice (T 1) and Spin-Spin (T 2) Relaxation Times

    Science.gov (United States)

    Misra, Sushil K.

    The measurement of very short spin-lattice, or longitudinal, relaxation (SLR) times (i.e., 10-10 Misra, 1998), and polymer resins doped with rare-earth ions (Pescia et al., 1999a; Pescia et al. 1999b). The ability to measure such fast SLR data on amorphous Si and copper-chromium-tin spinel led to an understanding of the role of exchange interaction in affecting spin-lattice relaxation, while the data on polymer resins doped with rare-earth ions provided evidence of spin-fracton relaxation (Pescia et al., 1999a, b). But such fast SLR times are not measurable by the most commonly used techniques of saturation- and inversion-recovery (Poole, 1982; Alger, 1968), which only measure spin-lattice relaxation times longer than 10-6 s. A summary of relevant experimental data is presented in Table 1.

  20. Directed polymers versus directed percolation

    Science.gov (United States)

    Halpin-Healy, Timothy

    1998-10-01

    Universality plays a central role within the rubric of modern statistical mechanics, wherein an insightful continuum formulation rises above irrelevant microscopic details, capturing essential scaling behaviors. Nevertheless, occasions do arise where the lattice or another discrete aspect can constitute a formidable legacy. Directed polymers in random media, along with its close sibling, directed percolation, provide an intriguing case in point. Indeed, the deep blood relation between these two models may have sabotaged past efforts to fully characterize the Kardar-Parisi-Zhang universality class, to which the directed polymer belongs.

  1. Confining multiple polymers between sticky walls: a directed walk model of two polymers

    International Nuclear Information System (INIS)

    Wong, Thomas; Rechnitzer, Andrew; Owczarek, Aleksander L

    2014-01-01

    We study a model of two polymers confined to a slit with sticky walls. More precisely, we find and analyse the exact solution of two directed friendly walks in such a geometry on the square lattice. We compare the infinite slit limit, in which the length of the polymer (thermodynamic limit) is taken to infinity before the width of the slit is considered to become large, to the opposite situation where the order of the limits are swapped, known as the half-plane limit when one polymer is modelled. In contrast with the single polymer system we find that the half-plane and infinite slit limits coincide. We understand this result in part due to the tethering of polymers on both walls of the slit. We also analyse the entropic force exerted by the polymers on the walls of the slit. Again the results differ significantly from single polymer models. In a single polymer system both attractive and repulsive regimes were seen, whereas in our two walk model only repulsive forces are observed. We do, however, see that the range of the repulsive force is dependent on the parameter values. This variation can be explained by the adsorption of the walks on opposite walls of the slit. (paper)

  2. Effect of molecular properties on the performance of polymer light-emitting diodes

    Energy Technology Data Exchange (ETDEWEB)

    Ramos, Marta M.D.; Almeida, A.M.; Correia, Helena M.G.; Ribeiro, R. Mendes; Stoneham, A.M

    2004-11-15

    The performance of a single layer polymer light-emitting diode depends on several interdependent factors, although recombination between electrons and holes within the polymer layer is believed to play an important role. Our aim is to carry out computer experiments in which bipolar charge carriers are injected in polymer networks made of poly(p-phenylene vinylene) chains randomly oriented. In these simulations, we follow the charge evolution in time from some initial state to the steady state. The intra-molecular properties of the polymer molecules obtained from self-consistent quantum molecular dynamics calculations are used in the mesoscopic model. The purpose of the present work is to clarify the effects of intra-molecular charge mobility and energy disorder on recombination efficiency. In particular, we find that charge mobility along the polymer chains has a serious influence on recombination within the polymer layer. Our results also show that energy disorder due to differences in ionization potential and electron affinity of neighbouring molecules affects mainly recombinations that occur near the electrodes at polymer chains parallel to them.

  3. Effect of molecular properties on the performance of polymer light-emitting diodes

    International Nuclear Information System (INIS)

    Ramos, Marta M.D.; Almeida, A.M.; Correia, Helena M.G.; Ribeiro, R. Mendes; Stoneham, A.M.

    2004-01-01

    The performance of a single layer polymer light-emitting diode depends on several interdependent factors, although recombination between electrons and holes within the polymer layer is believed to play an important role. Our aim is to carry out computer experiments in which bipolar charge carriers are injected in polymer networks made of poly(p-phenylene vinylene) chains randomly oriented. In these simulations, we follow the charge evolution in time from some initial state to the steady state. The intra-molecular properties of the polymer molecules obtained from self-consistent quantum molecular dynamics calculations are used in the mesoscopic model. The purpose of the present work is to clarify the effects of intra-molecular charge mobility and energy disorder on recombination efficiency. In particular, we find that charge mobility along the polymer chains has a serious influence on recombination within the polymer layer. Our results also show that energy disorder due to differences in ionization potential and electron affinity of neighbouring molecules affects mainly recombinations that occur near the electrodes at polymer chains parallel to them

  4. Majorana and Majorana-Weyl fermions in lattice gauge theory

    International Nuclear Information System (INIS)

    Inagaki, Teruaki; Suzuki, Hiroshi

    2004-01-01

    In various dimensional Euclidean lattice gauge theories, we examine a compatibility of the Majorana decomposition and the charge conjugation property of lattice Dirac operators. In 8n and 1 + 8n dimensions, we find a difficulty to decompose a classical lattice action of the Dirac fermion into a system of the Majorana fermion and thus to obtain a factorized form of the Dirac determinant. Similarly, in 2 + 8n dimensions, there is a difficulty to decompose a classical lattice action of the Weyl fermion into a system of the Majorana-Weyl fermion and thus to obtain a factorized form of the Weyl determinant. Prescriptions based on the overlap formalism do not remove these difficulties. We argue that these difficulties are reflections of the global gauge anomaly associated to the real Weyl fermion in 8n dimensions. For this reason (besides other well-known reasons), a lattice formulation of the N = 1 super Yang-Mills theory in these dimensions is expected to be extremely difficult to find. (author)

  5. Charge distribution and stability in electret materials

    DEFF Research Database (Denmark)

    Thyssen, Anders

    The objective of the work presented in this Ph.D. thesis is to give a broader understanding of which key parameters influence the charge stability of polymer electrets, and how the electrical charges are distributed. This has been achieved using polypropylene as an electret polymer model system......-PP and i-PP, is because the charge retention is extremely sensitive to the sample preparation. This was seen in regard to the thermal history of the samples and the influence of micron and nano size particles in the polymer electret. Through adding micron and nano size calcium carbonate and aluminium oxide....... By means of kinetic rate theory the discharge behaviour could be explained for polypropylene when thermally stimulated. This resulted in the determination of several activation energies, which could be used for describing the discharging seen at isothermal conditions. This theory is a powerful tool...

  6. Lattice QCD at finite temperature and density from Taylor expansion

    Science.gov (United States)

    Steinbrecher, Patrick

    2017-01-01

    In the first part, I present an overview of recent Lattice QCD simulations at finite temperature and density. In particular, we discuss fluctuations of conserved charges: baryon number, electric charge and strangeness. These can be obtained from Taylor expanding the QCD pressure as a function of corresponding chemical potentials. Our simulations were performed using quark masses corresponding to physical pion mass of about 140 MeV and allow a direct comparison to experimental data from ultra-relativistic heavy ion beams at hadron colliders such as the Relativistic Heavy Ion Collider at Brookhaven National Laboratory and the Large Hadron Collider at CERN. In the second part, we discuss computational challenges for current and future exascale Lattice simulations with a focus on new silicon developments from Intel and NVIDIA.

  7. Iodine doping effects on the lattice thermal conductivity of oxidized polyacetylene nanofibers

    Energy Technology Data Exchange (ETDEWEB)

    Bi, Kedong, E-mail: lishi@mail.utexas.edu, E-mail: kedongbi@seu.edu.cn [Jiangsu Key Laboratory for Design and Manufacture of Micro-Nano Biomedical Instruments, School of Mechanical Engineering, Southeast University, Nanjing 211189 (China); Department of Mechanical Engineering, University of Texas at Austin, Austin, Texas 78712 (United States); Weathers, Annie; Pettes, Michael T.; Shi, Li, E-mail: lishi@mail.utexas.edu, E-mail: kedongbi@seu.edu.cn [Department of Mechanical Engineering, University of Texas at Austin, Austin, Texas 78712 (United States); Matsushita, Satoshi; Akagi, Kazuo [Department of Polymer Chemistry, Kyoto University, Kyoto 615-8510 (Japan); Goh, Munju [Department of Polymer Chemistry, Kyoto University, Kyoto 615-8510 (Japan); Institute of Advanced Composite Materials, Korea Institute of Science and Technology (KIST), Eunha-ri san 101, Bondong-eup, Wanju-gun, Jeolabuk-do 565-905 (Korea, Republic of)

    2013-11-21

    Thermal transport in oxidized polyacetylene (PA) nanofibers with diameters in the range between 74 and 126 nm is measured with the use of a suspended micro heater device. With the error due to both radiation and contact thermal resistance corrected via a differential measurement procedure, the obtained thermal conductivity of oxidized PA nanofibers varies in the range between 0.84 and 1.24 W m{sup −1} K{sup −1} near room temperature, and decreases by 40%–70% after iodine doping. It is also found that the thermal conductivity of oxidized PA nanofibers increases with temperature between 100 and 350 K. Because of exposure to oxygen during sample preparation, the PA nanofibers are oxidized to be electrically insulating before and after iodine doping. The measurement results reveal that iodine doping can result in enhanced lattice disorder and reduced lattice thermal conductivity of PA nanofibers. If the oxidation issue can be addressed via further research to increase the electrical conductivity via doping, the observed suppressed lattice thermal conductivity in doped polymer nanofibers can be useful for the development of such conducting polymer nanostructures for thermoelectric energy conversion.

  8. Iodine doping effects on the lattice thermal conductivity of oxidized polyacetylene nanofibers

    International Nuclear Information System (INIS)

    Bi, Kedong; Weathers, Annie; Pettes, Michael T.; Shi, Li; Matsushita, Satoshi; Akagi, Kazuo; Goh, Munju

    2013-01-01

    Thermal transport in oxidized polyacetylene (PA) nanofibers with diameters in the range between 74 and 126 nm is measured with the use of a suspended micro heater device. With the error due to both radiation and contact thermal resistance corrected via a differential measurement procedure, the obtained thermal conductivity of oxidized PA nanofibers varies in the range between 0.84 and 1.24 W m −1  K −1 near room temperature, and decreases by 40%–70% after iodine doping. It is also found that the thermal conductivity of oxidized PA nanofibers increases with temperature between 100 and 350 K. Because of exposure to oxygen during sample preparation, the PA nanofibers are oxidized to be electrically insulating before and after iodine doping. The measurement results reveal that iodine doping can result in enhanced lattice disorder and reduced lattice thermal conductivity of PA nanofibers. If the oxidation issue can be addressed via further research to increase the electrical conductivity via doping, the observed suppressed lattice thermal conductivity in doped polymer nanofibers can be useful for the development of such conducting polymer nanostructures for thermoelectric energy conversion

  9. Diffusion in Deterministic Interacting Lattice Systems

    Science.gov (United States)

    Medenjak, Marko; Klobas, Katja; Prosen, Tomaž

    2017-09-01

    We study reversible deterministic dynamics of classical charged particles on a lattice with hard-core interaction. It is rigorously shown that the system exhibits three types of transport phenomena, ranging from ballistic, through diffusive to insulating. By obtaining an exact expressions for the current time-autocorrelation function we are able to calculate the linear response transport coefficients, such as the diffusion constant and the Drude weight. Additionally, we calculate the long-time charge profile after an inhomogeneous quench and obtain diffusive profilewith the Green-Kubo diffusion constant. Exact analytical results are corroborated by Monte Carlo simulations.

  10. Transparent and Electrically Conductive Carbon Nanotube-Polymer Nanocomposite Materials for Electrostatic Charge Dissipation

    Science.gov (United States)

    Dervishi, E.; Biris, A. S.; Biris, A. R.; Lupu, D.; Trigwell, S.; Miller, D. W.; Schmitt, T.; Buzatu, D. A.; Wilkes, J. G.

    2006-01-01

    In recent years, nanocomposite materials have been extensively studied because of their superior electrical, magnetic, and optical properties and large number of possible applications that range from nano-electronics, specialty coatings, electromagnetic shielding, and drug delivery. The aim of the present work is to study the electrical and optical properties of carbon nanotube(CNT)-polymer nanocomposite materials for electrostatic charge dissipation. Single and multi-wall carbon nanotubes were grown by catalytic chemical vapor deposition (CCVD) on metal/metal oxide catalytic systems using acetylene or other hydrocarbon feedstocks. After the purification process, in which amorphous carbon and non-carbon impurities were removed, the nanotubes were functionalized with carboxylic acid groups in order to achieve a good dispersion in water and various other solvents. The carbon nanostructures were analyzed, both before and after functionalization by several analytical techniques, including microscopy, Raman spectroscopy, and X-Ray photoelectron spectroscopy. Solvent dispersed nanotubes were mixed (1 to 7 wt %) into acrylic polymers by sonication and allowed to dry into 25 micron thick films. The electrical and optical properties of the films were analyzed as a function of the nanotubes' concentration. A reduction in electrical resistivity, up to six orders of magnitude, was measured as the nanotubes' concentration in the polymeric films increased, while optical transparency remained 85 % or higher relative to acrylic films without nanotubes.

  11. Stabilizing the discrete vortex of topological charge S=2

    International Nuclear Information System (INIS)

    Kevrekidis, P.G.; Frantzeskakis, D.J.

    2005-01-01

    We study the instability of the discrete vortex with topological charge S=2 in a prototypical lattice model and observe its mediation through the central lattice site. Motivated by this finding, we analyze the model with the central site being inert. We identify analytically and observe numerically the existence of a range of linearly stable discrete vortices with S=2 in the latter model. The range of stability is comparable to that of the recently observed experimentally S=1 discrete vortex, suggesting the potential for observation of such higher charge discrete vortices

  12. Lattice location of Mn in GaAs and GaN

    CERN Document Server

    De Coster, Arnaud; Vantomme, André; Temst, Kristiaan

    The field of dilute magnetic semiconductors (DMS) has seen a lot of development in the past decades, both from a fundamental interest in the linkage of magnetic and conducting properties and with an eye to potential applications in computer technology. While the presence of semiconducting properties and magnetism in a given material is not out of the ordinary, DMS materials stand out because the charge carriers actually mediate between magnetic moments in the lattice, causing the ferromagnetic ordering. These magnetic moments and charge carriers are supplied by transition-metal (TM) dopants in a classic semiconductor. The location where these dopants are incorporated will determine if they will act as either an acceptor or donor and how they will couple to other magnetic moments. Hence, in order to achieve a better understanding of DMS, accurate knowledge of the lattice location the TM takes up in the crystal is vital. In this thesis the lattice location of Mn in GaAs and GaN is studied, two model materials f...

  13. Diketopyrrolopyrrole-Based Conjugated Polymer Entailing Triethylene Glycols as Side Chains with High Thin-Film Charge Mobility without Post-Treatments

    Energy Technology Data Exchange (ETDEWEB)

    Yang, Si-Fen [Beijing National Laboratory for Molecular Sciences, CAS Key Laboratory of Organic Solids, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190 P. R. China; University of Chinese Academy of Sciences, Beijing 100049 P. R. China; Liu, Zi-Tong [Beijing National Laboratory for Molecular Sciences, CAS Key Laboratory of Organic Solids, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190 P. R. China; Cai, Zheng-Xu [Beijing National Laboratory for Molecular Sciences, CAS Key Laboratory of Organic Solids, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190 P. R. China; Dyson, Matthew J. [Department of Materials and Centre for Plastic Electronics, Imperial College London, London SW72AZ UK; Stingelin, Natalie [Department of Materials and Centre for Plastic Electronics, Imperial College London, London SW72AZ UK; Chen, Wei [Materials Science Division, Argonne National Laboratory, 9700 Cass Avenue Lemont IL 60439 USA; Institute for Molecular Engineering, The University of Chicago, 5640 South Ellis Avenue Chicago IL 60637 USA; Ju, Hua-Jun [Beijing National Laboratory for Molecular Sciences, CAS Key Laboratory of Organic Solids, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190 P. R. China; Zhang, Guan-Xin [Beijing National Laboratory for Molecular Sciences, CAS Key Laboratory of Organic Solids, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190 P. R. China; Zhang, De-Qing [Beijing National Laboratory for Molecular Sciences, CAS Key Laboratory of Organic Solids, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190 P. R. China; University of Chinese Academy of Sciences, Beijing 100049 P. R. China

    2017-04-18

    Side chain engineering of conjugated donor-acceptor polymers is a new way to manipulate their optoelectronic properties. Two new diketopyrrolopyrrole (DPP)-terthiophene-based conjugated polymers PDPP3T-1 and PDPP3T-2, with both hydrophilic triethylene glycol (TEG) and hydrophobic alkyl chains, are reported. It is demonstrated that the incorporation of TEG chains has a significant effect on the interchain packing and thin-film morphology with noticeable effect on charge transport. Polymer chains of PDPP3T-1 in which TEG chains are uniformly distributed can self-assemble spontaneously into a more ordered thin film. As a result, the thin film of PDPP3T-1 exhibits high saturated hole mobility up to 2.6 cm(2) V-1 s(-1) without any post-treatment. This is superior to those of PDPP3T with just alkyl chains and PDPP3T-2. Moreover, the respective field effect transistors made of PDPP3T-1 can be utilized for sensing ethanol vapor with high sensitivity (down to 100 ppb) and good selectivity.

  14. Lattice sites, charge states and spin–lattice relaxation of Fe ions in "5"7Mn"+ implanted GaN and AlN

    International Nuclear Information System (INIS)

    Masenda, H.; Naidoo, D.; Bharuth-Ram, K.; Gunnlaugsson, H.P.; Johnston, K.; Mantovan, R.; Mølholt, T.E.; Ncube, M.; Shayestehaminzadeh, S.; Gíslason, H.P.; Langouche, G.; Ólafsson, S.; Weyer, G.

    2016-01-01

    The lattice sites, valence states, resulting magnetic behaviour and spin–lattice relaxation of Fe ions in GaN and AlN were investigated by emission Mössbauer spectroscopy following the implantation of radioactive "5"7Mn"+ ions at ISOLDE/CERN. Angle dependent measurements performed at room temperature on the 14.4 keV γ-rays from the "5"7Fe Mössbauer state (populated from the "5"7Mn β"− decay) reveal that the majority of the Fe ions are in the 2+ valence state nearly substituting the Ga and Al cations, and/or associated with vacancy type defects. Emission Mössbauer spectroscopy experiments conducted over a temperature range of 100–800 K show the presence of magnetically split sextets in the “wings” of the spectra for both materials. The temperature dependence of the sextets relates these spectral features to paramagnetic Fe"3"+ with rather slow spin–lattice relaxation rates which follow a T"2 temperature dependence characteristic of a two-phonon Raman process. - Highlights: • The majority of the Fe ions are in the 2+ state, located on near substitutional sites associated with vacancy type defects. • A significant fraction of the Fe ions are in the paramagnetic Fe"3"+ state. • Spin–lattice relaxation of Fe"3"+ in both GaN and AlN follows a two-phonon Raman process.

  15. Influence of corona charging in cellular polyethylene film

    International Nuclear Information System (INIS)

    Ortega Brana, Gustavo; Magraner, Francisco; Quijano, Alfredo; Llovera Segovia, Pedro

    2011-01-01

    Cellular polymers have recently attracted attention for their property of exhibiting a piezoelectric constant when they are electrically charged. The electrostatic charge generated in the voids by the internal discharges creates and internal macrodipole which is responsible for the piezoelectric effect. Charging by corona discharge is the most used method for cellular polymers. Many works has been published on polypropylene and polyethylene films mainly focused on the required expansion process or on the results obtained for raw cellular materials electrically activated. Our work is based on commercial polyethylene cellular films which have been physically characterized and electrically activated. The effect of thermal treatment, physical uniaxial or biaxial stretching and corona charging was investigated. The new method of corona charging improved the piezoelectric constant under other activation conditions.

  16. Influence of corona charging in cellular polyethylene film

    Energy Technology Data Exchange (ETDEWEB)

    Ortega Brana, Gustavo; Magraner, Francisco; Quijano, Alfredo [Instituto Tecnologico de la Energia (ITE), Av. Juan de la Cierva 24, Parque Tecnologico de Valencia, 46980 Paterna-Valencia (Spain); Llovera Segovia, Pedro, E-mail: gustavo.ortega@ite.es [Instituto de TecnologIa Electrica - Universitat Politecnica de Valencia, Camino de Vera s/n 46022-Valencia (Spain)

    2011-06-23

    Cellular polymers have recently attracted attention for their property of exhibiting a piezoelectric constant when they are electrically charged. The electrostatic charge generated in the voids by the internal discharges creates and internal macrodipole which is responsible for the piezoelectric effect. Charging by corona discharge is the most used method for cellular polymers. Many works has been published on polypropylene and polyethylene films mainly focused on the required expansion process or on the results obtained for raw cellular materials electrically activated. Our work is based on commercial polyethylene cellular films which have been physically characterized and electrically activated. The effect of thermal treatment, physical uniaxial or biaxial stretching and corona charging was investigated. The new method of corona charging improved the piezoelectric constant under other activation conditions.

  17. Charge ordering in the rare earth manganates: the experimental situation

    International Nuclear Information System (INIS)

    Rao, C.N.R.; Cheetham, A.K.; Raveau, Bernard

    2000-01-01

    Charge-ordered phases of rare earth manganates are novel manifestations arising from interactions between the charge carriers and phonons, giving rise to the localization of carriers at specific sites in the lattice below a certain temperature. Accompanying this phenomenon, the Mn 3+ (e g ) orbitals and the associated lattice distortions also exhibit long range ordering (orbital ordering). What makes the manganates even more interesting is the occurrence of complex spin ordering related to anisotropic magnetic interactions. In this article, we discuss the emerging scenario of charge-ordered rare earth manganates in the light of specific case studies and highlight some of the new experimental findings related to spin, orbital and charge ordering. We also examine features such as the charge stripes and phase separation found experimentally in these materials, and discuss the factors that affect charge-ordering such as the size of A-site cations and magnetic and electric fields, as well as isotopic and chemical substitutions. (author)

  18. Field enhanced charge carrier reconfiguration in electronic and ionic coupled dynamic polymer resistive memory

    International Nuclear Information System (INIS)

    Zhao Junhui; Thomson, Douglas J; Freund, Michael S; Pilapil, Matt; Pillai, Rajesh G; Aminur Rahman, G M

    2010-01-01

    Dynamic resistive memory devices based on a conjugated polymer composite (PPy 0 DBS - Li + (PPy: polypyrrole; DBS - : dodecylbenzenesulfonate)), with field-driven ion migration, have been demonstrated. In this work the dynamics of these systems has been investigated and it has been concluded that increasing the applied field can dramatically increase the rate at which information can be 'written' into these devices. A conductance model using space charge limited current coupled with an electric field induced ion reconfiguration has been successfully utilized to interpret the experimentally observed transient conducting behaviors. The memory devices use the rising and falling transient current states for the storage of digital states. The magnitude of these transient currents is controlled by the magnitude and width of the write/read pulse. For the 500 nm length devices used in this work an increase in 'write' potential from 2.5 to 5.5 V decreased the time required to create a transient conductance state that can be converted into the digital signal by 50 times. This work suggests that the scaling of these devices will be favorable and that 'write' times for the conjugated polymer composite memory devices will decrease rapidly as ion driving fields increase with decreasing device size.

  19. Polymer and Polymer Gel of Liquid Crystalline Semiconductors

    Institute of Scientific and Technical Information of China (English)

    Teppei Shimakawa; Naoki Yoshimoto; Jun-ichi Hanna

    2004-01-01

    It prepared a polymer and polymer gel of a liquid crystalline (LC) semiconductor having a 2-phenylnaphthalene moiety and studied their charge carrier transport properties by the time-of-flight technique. It is found that polyacrylate having the mesogenic core moiety of 2-phenylnaphtalene (PNP-acrylate) exhibited a comparable mobility of 10-4cm2/Vs in smectic A phase to those in smectic A (SmA) phase of small molecular liquid crystals with the same core moiety, e.g., 6-(4'-octylphenyl)- 2-dodecyloxynaphthalene (8-PNP-O12), and an enhanced mobility up to 10-3cm2/Vs in the LC-glassy phase at room temperature, when mixed with a small amount of 8-PNP-O12. On the other hand, the polymer gel consisting of 20 wt %-hexamethylenediacrylate (HDA)-based cross-linked polymer and 8-PNP-O12 exhibited no degraded mobility when cross-linked at the mesophase. These results indicate that the polymer and polymer composite of liquid crystalline semiconductors provide us with an easy way to realize a quality organic semiconductor thin film for the immediate device applications.

  20. Investigating the thermal dissociation of viral capsid by lattice model

    Science.gov (United States)

    Chen, Jingzhi; Chevreuil, Maelenn; Combet, Sophie; Lansac, Yves; Tresset, Guillaume

    2017-11-01

    The dissociation of icosahedral viral capsids was investigated by a homogeneous and a heterogeneous lattice model. In thermal dissociation experiments with cowpea chlorotic mottle virus and probed by small-angle neutron scattering, we observed a slight shrinkage of viral capsids, which can be related to the strengthening of the hydrophobic interaction between subunits at increasing temperature. By considering the temperature dependence of hydrophobic interaction in the homogeneous lattice model, we were able to give a better estimate of the effective charge. In the heterogeneous lattice model, two sets of lattice sites represented different capsid subunits with asymmetric interaction strengths. In that case, the dissociation of capsids was found to shift from a sharp one-step transition to a gradual two-step transition by weakening the hydrophobic interaction between AB and CC subunits. We anticipate that such lattice models will shed further light on the statistical mechanics underlying virus assembly and disassembly.

  1. NATO Advanced Research Workshop on Computational Methods for Polymers and Liquid Crystalline Polymers

    CERN Document Server

    Pasini, Paolo; Žumer, Slobodan; Computer Simulations of Liquid Crystals and Polymers

    2005-01-01

    Liquid crystals, polymers and polymer liquid crystals are soft condensed matter systems of major technological and scientific interest. An understanding of the macroscopic properties of these complex systems and of their many and interesting peculiarities at the molecular level can nowadays only be attained using computer simulations and statistical mechanical theories. Both in the Liquid Crystal and Polymer fields a considerable amount of simulation work has been done in the last few years with various classes of models at different special resolutions, ranging from atomistic to molecular and coarse-grained lattice models. Each of the two fields has developed its own set of tools and specialized procedures and the book aims to provide a state of the art review of the computer simulation studies of polymers and liquid crystals. This is of great importance in view of a potential cross-fertilization between these connected areas which is particularly apparent for a number of experimental systems like, e.g. poly...

  2. Light-induced EPR study of charge transfer in P3HT/bis-PCBM bulk heterojunctions

    Directory of Open Access Journals (Sweden)

    Victor I. Krinichnyi

    2011-06-01

    Full Text Available Radical pairs, polarons and fullerene anion radicals photoinduced by photons with energy of 1.98 – 2.73 eV in bulk heterojunctions formed by poly(3-hexylthiophene (P3HT with bis(1-[3-(methoxycarbonylpropyl]-1-phenyl-[6.6]C62 (bis-PCBM fullerene derivative have been studied by direct light-induced EPR (LEPR method in a wide temperature range. A part of photoinduced polarons are pinned in trap sites which number and depth are governed by an ordering of the polymer/fullerene system and energy of initiating photons. It was shown that dynamics and recombination of mobile polarons and counter fullerene anion radicals are governed by their exchange- and multi-trap assisted diffusion. Relaxation and dynamics parameters of both the charge carriers were determined separately by the steady-state saturation method. These parameters are governed by structure and conformation of the carriers’ microenvironment as well as by the energy of irradiating photons. Longitudinal diffusion of polarons was shown to depend on lattice phonons of crystalline domains embedded into an amorphous polymer matrix. The energy barrier required for polaron interchain hopping is higher than that its intrachain diffusion. Pseudorotation of fullerene derivatives in a polymer matrix was shown to follow the activation Pike model.

  3. Adsorption and flocculation by polymers and polymer mixtures.

    Science.gov (United States)

    Gregory, John; Barany, Sandor

    2011-11-14

    Polymers of various types are in widespread use as flocculants in several industries. In most cases, polymer adsorption is an essential prerequisite for flocculation and kinetic aspects are very important. The rates of polymer adsorption and of re-conformation (relaxation) of adsorbed chains are key factors that influence the performance of flocculants and their mode of action. Polyelectrolytes often tend to adopt a rather flat adsorbed configuration and in this state their action is mainly through charge effects, including 'electrostatic patch' attraction. When the relaxation rate is quite low, particle collisions may occur while the adsorbed chains are still in an extended state and flocculation by polymer bridging may occur. These effects are now well understood and supported by much experimental evidence. In recent years there has been considerable interest in the use of multi-component flocculants, especially dual-polymer systems. In the latter case, there can be significant advantages over the use of single polymers. Despite some complications, there is a broad understanding of the action of dual polymer systems. In many cases the sequence of addition of the polymers is important and the pre-adsorbed polymer can have two important effects: providing adsorption sites for the second polymer or causing a more extended adsorbed conformation as a result of 'site blocking'. Copyright © 2011 Elsevier B.V. All rights reserved.

  4. ``Smart'' Surfaces of Polymer Brushes

    Science.gov (United States)

    Wang, Qiang; Meng, Dong

    2009-03-01

    ``Smart'' surfaces, also known as stimuli-responsive surfaces, can change their properties (e.g., wettability, adhesion, friction, elasticity, and biocompatibility) in response to external stimuli (e.g., temperature, pressure, light, solvent selectivity, ionic strength, type of salt, pH, applied electric field, etc.). In this work, we use numerical self-consistent field calculations to study in detail the structure and stimuli- responses of various polymer brushes, including (1) the thermo- response of PNIPAM brushes in water, (2) solvent-response of uncharged diblock copolymer brushes, and (3) the stimuli- response of charged two-component polymer brushes (including both the binary A/B brushes and diblock copolymer A-B brushes) to ionic strength, pH, and applied electric field. Among the many design parameters (e.g., chain lengths, grafting densities, A-B incompatibility, degree of ionization of charged polymers, etc.) we identify those that strongly affect the surface switchability. Such knowledge is useful to the experimental design of these smart polymer brushes for their applications.

  5. Electrostatic instability of some jellium model lattices of high symmetry to their plane cleavage

    International Nuclear Information System (INIS)

    Kholopov, Eugene V; Kalashnikova, Vita V

    2007-01-01

    Jellium model structures composed of regular lattices of equal point charges immersed in a neutralizing uniform background are considered. The symmetric description eliminating the effect of potentials without transverse structural modulation is extended to the events specified by alternating distances between point-charge planes. Based on modulated potentials typical of plane-wise lattice summation, the energy of interaction between two semi-infinite hemi-crystals divided by a plane is obtained for cubic and hexagonal crystals, where all the characteristic orientations of the cleavage plane are taken into account. We found that simple cubic and hexagonal lattices, as well as cubic and hexagonal diamond structures, turn out to be unstable for certain cleavage planes. The most favourable cleavage planes for the bcc, fcc and hcp structures are also emphasized

  6. Removal of waterborne microorganisms by filtration using clay-polymer complexes.

    Science.gov (United States)

    Undabeytia, Tomas; Posada, Rosa; Nir, Shlomo; Galindo, Irene; Laiz, Leonila; Saiz-Jimenez, Cesareo; Morillo, Esmeralda

    2014-08-30

    Clay-polymer composites were designed for use in filtration processes for disinfection during the course of water purification. The composites were formed by sorption of polymers based on starch modified with quaternary ammonium ethers onto the negatively charged clay mineral bentonite. The performance of the clay-polymer complexes in removal of bacteria was strongly dependent on the conformation adopted by the polycation on the clay surface, the charge density of the polycation itself and the ratio between the concentrations of clay and polymer used during the sorption process. The antimicrobial effect exerted by the clay-polymer system was due to the cationic monomers adsorbed on the clay surface, which resulted in a positive surface potential of the complexes and charge reversal. Clay-polymer complexes were more toxic to bacteria than the polymers alone. Filtration employing our optimal clay-polymer composite yielded 100% removal of bacteria after the passage of 3L, whereas an equivalent filter with granular activated carbon (GAC) hardly yielded removal of bacteria after 0.5L. Regeneration of clay-polymer complexes saturated with bacteria was demonstrated. Modeling of the filtration processes permitted to optimize the design of filters and estimation of experimental conditions for purifying large water volumes in short periods. Copyright © 2014 Elsevier B.V. All rights reserved.

  7. Confronting fluctuations of conserved charges in central nuclear collisions at the LHC with predictions from Lattice QCD

    CERN Document Server

    Braun-Munzinger, Peter; Redlich, Krzysztof; Stachel, Johanna

    2015-01-01

    We construct net baryon number and strangeness susceptibilities as well as correlations between electric charge and strangeness from experimental data of the ALICE Collaboration at the CERN LHC. The data were taken in Pb-Pb collisions at $\\sqrt{s_{NN}}$=2.76 TeV. The resulting fluctuations and correlations are consistent with Lattice QCD results at the chiral crossover pseudocritical temperature $T_c\\simeq 155$ MeV. This agreement lends strong support to the assumption that the fireball created in these collisions is of thermal origin and exhibits characteristic properties expected in QCD at the transition from the quark gluon plasma to the hadronic phase. The volume of the fireball for one unit of rapidity at $T_c$ is found to exceed 4000 fm$^3$. A detailed discussion on uncertainties in the temperature and volume of the fireball is presented. The results are linked to pion interferometry measurements and predictions from percolation theory.

  8. The pion form factor from lattice QCD with two dynamical flavours

    Energy Technology Data Exchange (ETDEWEB)

    Broemmel, D. [Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany). Gruppe Theorie]|[Regensburg Univ. (Germany). Inst. fuer Physik 1 - Theoretische Physik; Diehl, M. [Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany). Gruppe Theorie; Goeckeler, M. [Regensburg Univ. (DE). Inst. fuer Physik 1 - Theoretische Physik] (and others)

    2006-08-15

    We compute the electromagnetic form factor of the pion using non-perturbatively O(a) improved Wilson fermions. The calculations are done for pion masses down to 400 MeV and for lattice spacings of 0.07-0.11 fm. We check for finite size effects by repeating some of the measurements on smaller lattices. The large number of lattice parameters we use allows us to extrapolate to the physical point. For the square of the charge radius we find left angle r{sup 2} right angle =0.440(19) fm{sup 2}, in good agreement with experiment. (orig.)

  9. On the role of local charge carrier mobility in the charge separation mechanism of organic photovoltaics.

    Science.gov (United States)

    Yoshikawa, Saya; Saeki, Akinori; Saito, Masahiko; Osaka, Itaru; Seki, Shu

    2015-07-21

    Although the charge separation (CS) and transport processes that compete with geminate and non-geminate recombination are commonly regarded as the governing factors of organic photovoltaic (OPV) efficiency, the details of the CS mechanism remain largely unexplored. Here we provide a systematic investigation on the role of local charge carrier mobility in bulk heterojunction films of ten different low-bandgap polymers and polythiophene analogues blended with methanofullerene (PCBM). By correlating with the OPV performances, we demonstrated that the local mobility of the blend measured by time-resolved microwave conductivity is more important for the OPV output than those of the pure polymers. Furthermore, the results revealed two separate trends for crystalline and semi-crystalline polymers. This work offers guidance in the design of high-performance organic solar cells.

  10. Diketopyrrolopyrrole polymers for organic solar cells

    NARCIS (Netherlands)

    Li, Wei Wei; Hendriks, K.H.; Wienk, M.M.; Janssen, R.A.J.

    2016-01-01

    Conspectus Conjugated polymers have been extensively studied for application in organic solar cells. In designing new polymers, particular attention has been given to tuning the absorption spectrum, molecular energy levels, crystallinity, and charge carrier mobility to enhance performance. As a

  11. Solution-processed high-LUMO-level polymers in n-type organic field-effect transistors: a comparative study as a semiconducting layer, dielectric layer, or charge injection layer

    International Nuclear Information System (INIS)

    Liu, Chuan; Xu, Yong; Liu, Xuying; Minari, Takeo; Sirringhaus, Henning; Noh, Yong-Young

    2015-01-01

    In solution-processed organic field-effect transistors (OFETs), the polymers with high level of lowest unoccupied molecular orbitals (LUMOs, > −3.5 eV) are especially susceptible to electron-trapping that causes low electron mobility and strong instability in successive operation. However, the role of high-LUMO-level polymers could be different depending on their locations relative to the semiconductor/insulator interface, or could even possibly benefit the device in some cases. We constructed unconventional polymer heterojunction n-type OFETs to control the location of the same polymer with a high LUMO level, to be in, under, or above the accumulation channel. We found that although the devices with the polymer in the channel suffer from dramatic instability, the same polymer causes much less instability when it acts as a dielectric modification layer or charge injection layer. Especially, it may even improve the device performance in the latter case. This result helps to improve our understanding of the electron-trapping and explore the value of these polymers in OFETs. (invited article)

  12. Patterned piezo-, pyro-, and ferroelectricity of poled polymer electrets

    International Nuclear Information System (INIS)

    Qiu, Xunlin

    2010-01-01

    Polymers with strong piezo-, pyro-, and ferroelectricity are attractive for a wide range of applications. In particular, semicrystalline ferroelectric polymers are suitable for a large variety of piezo- and pyroelectric transducers or sensors, while amorphous polymers containing chromophore molecules are particularly interesting for photonic devices. Recently, a new class of polymer materials has been added to this family: internally charged cellular space-charge polymer electrets (so-called “ferroelectrets”), whose piezoelectricity can be orders of magnitude higher than that of conventional ferroelectric polymers. Suitable patterning of these materials leads to improved or unusual macroscopic piezo-, pyro-, and ferroelectric or nonlinear optical properties that may be particularly useful for advanced transducer or waveguide applications. In the present paper, the piezo-, pyro-, and ferroelectricity of poled polymers is briefly introduced, an overview on the preparation of polymer electrets with patterned piezo-, pyro-, and ferroelectricity is provided and a survey of selected applications is presented.

  13. Instanton dominance of topological charge fluctuations in QCD?

    International Nuclear Information System (INIS)

    Hip, I.; Lippert, Th.; Schilling, K.; Schroers, W.; Neff, H.

    2002-01-01

    We consider the local chirality of near-zero eigenvectors from Wilson-Dirac and clover improved Wilson-Dirac lattice operators as proposed recently by Horvath et al. We study finer lattices and repair for the loss of orthogonality due to the non-normality of the Wilson-Dirac matrix. As a result we do see a clear double peak structure on lattices with resolutions higher than 0.1 fm. We find that the lattice artifacts can be considerably reduced by exploiting the biorthogonal system of left and right eigenvectors. We conclude that the dominance of instantons in topological charge fluctuations is not ruled out by local chirality measurements

  14. Isovector and flavor-diagonal charges of the nucleon

    Science.gov (United States)

    Gupta, Rajan; Bhattacharya, Tanmoy; Jang, Yong-Chull; Lin, Huey-Wen; Yoon, Boram

    2018-03-01

    We present an update on the status of the calculations of isovector and flavor-diagonal charges of the nucleon. The calculations of the isovector charges are being done using ten 2+1+1-flavor HISQ ensembles generated by the MILC collaboration covering the range of lattice spacings a ≈ 0.12, 0.09, 0.06 fm and pion masses Mπ ≈ 310, 220, 130 MeV. Excited-states contamination is controlled by using four-state fits to two-point correlators and three-states fits to the three-point correlators. The calculations of the disconnected diagrams needed to estimate flavor-diagonal charges are being done on a subset of six ensembles using the stocastic method. Final results are obtained using a simultaneous fit in M2π, the lattice spacing a and the finite volume parameter MπL keeping only the leading order corrections.

  15. First Monte Carlo Global Analysis of Nucleon Transversity with Lattice QCD Constraints

    Science.gov (United States)

    Lin, H.-W.; Melnitchouk, W.; Prokudin, A.; Sato, N.; Shows, H.; Jefferson Lab Angular Momentum JAM Collaboration

    2018-04-01

    We report on the first global QCD analysis of the quark transversity distributions in the nucleon from semi-inclusive deep-inelastic scattering (SIDIS), using a new Monte Carlo method based on nested sampling and constraints on the isovector tensor charge gT from lattice QCD. A simultaneous fit to the available SIDIS Collins asymmetry data is compatible with gT values extracted from a comprehensive reanalysis of existing lattice simulations, in contrast to previous analyses, which found significantly smaller gT values. The contributions to the nucleon tensor charge from u and d quarks are found to be δ u =0.3 (2 ) and δ d =-0.7 (2 ) at a scale Q2=2 GeV2.

  16. Non-trivial self-dual gluon configurations in lattice QCD

    International Nuclear Information System (INIS)

    Bilson-Thompson, S.; Bowman, P.; Bonnet, F.; Leinweber, D.; Williams, A.; Dunne, G.

    2000-01-01

    Full text: We have investigated the smoothing of gauge fields in SU(3) using a variety of cooling algorithms. A topic of particular interest to such investigations is the behaviour of self-dual field configurations over a large number of cooling sweeps. It is well known that cooling based upon the standard Wilson action is affected by excessively large discretisation errors, leading in the long-term to trivial configurations. This has shifted the research emphasis onto improved actions, which are designed to minimise the discretisation errors that arise on the lattice. The cooling schemes we have investigated have been designed to eliminate O(a 2 ) and O(a 4 ) discretization errors producing an action accurate to order O(a 6 ). An analogously defined improved topological charge operator is used to investigate vacuum instanton dynamics. We used these operators to construct self-dual gluon configurations by cooling until the duality condition S/S 0 |Q| (where S 0 is the single instanton action and Q is the topological charge) is reached. As it is expected from theoretical grounds that Q is always an integer, a range of different actions and topological charge operators are assessed to determine which combination produced a result closest to what we would expect in the continuum. As our lattices have (untwisted) periodic boundary conditions we are particularly interested in investigating the relevance of the Nahm transformation to our results. This is a duality transformation which maps a self-dual SU(N) configuration with topological charge Q on the 4-torus to a self-dual SU(Q) configuration with topological charge N on the dual 4-torus. As there are no instanton solutions in SU(1), the Nahm transformation appears to preclude the existence of a |Q| = 1 self-dual solution on the 4-torus. We have investigated this on the lattice by finding |Q| = 1 configurations and assessing the behaviour of the action and the stability of the topological charge as they cool towards

  17. Influence of acceptor on charge mobility in stacked π-conjugated polymers

    Science.gov (United States)

    Sun, Shih-Jye; Menšík, Miroslav; Toman, Petr; Gagliardi, Alessio; Král, Karel

    2018-02-01

    We present a quantum molecular model to calculate mobility of π-stacked P3HT polymer layers with electron acceptor dopants coupled next to side groups in random position with respect to the linear chain. The hole density, the acceptor LUMO energy and the hybridization transfer integral between the acceptor and polymer were found to be very critical factors to the final hole mobility. For a dopant LUMO energy close and high above the top of the polymer valence band we have found a significant mobility increase with the hole concentration and with the dopant LUMO energy approaching the top of the polymer valence band. Higher mobility was achieved for small values of hybridization transfer integral between polymer and the acceptor, corresponding to the case of weakly bound acceptor. Strong couplings between the polymer and the acceptor with Coulomb repulsion interactions induced from the electron localizations was found to suppress the hole mobility.

  18. Lattice sites, charge states and spin–lattice relaxation of Fe ions in {sup 57}Mn{sup +} implanted GaN and AlN

    Energy Technology Data Exchange (ETDEWEB)

    Masenda, H., E-mail: hilary.masenda@wits.ac.za [School of Physics, University of the Witwatersrand, Johannesburg 2050 (South Africa); Naidoo, D. [School of Physics, University of the Witwatersrand, Johannesburg 2050 (South Africa); Bharuth-Ram, K. [Physics Department, Durban University of Technology, Durban 4000 (South Africa); iThemba LABS, PO Box 725, Somerset West 7129 (South Africa); Gunnlaugsson, H.P. [PH Department, ISOLDE/CERN, 1211 Geneva 23 (Switzerland); KU Leuven, Instituut voor Kern-en Stralingsfysica, 3001 Leuven (Belgium); Johnston, K. [PH Department, ISOLDE/CERN, 1211 Geneva 23 (Switzerland); Mantovan, R. [Laboratorio MDM, IMM-CNR, Via Olivetti 2, 20864 Agrate Brianza (MB) (Italy); Mølholt, T.E. [PH Department, ISOLDE/CERN, 1211 Geneva 23 (Switzerland); Ncube, M. [School of Physics, University of the Witwatersrand, Johannesburg 2050 (South Africa); Shayestehaminzadeh, S. [Materials Chemistry, RWTH Aachen University, Kopernikusstr. 10, 5274 Aachen (Germany); Gíslason, H.P. [Science Institute, University of Iceland, Dunhaga 3, 107 Reykjavík (Iceland); Langouche, G. [KU Leuven, Instituut voor Kern-en Stralingsfysica, 3001 Leuven (Belgium); Ólafsson, S. [Science Institute, University of Iceland, Dunhaga 3, 107 Reykjavík (Iceland); Weyer, G. [Department of Physics and Astronomy, Aarhus University, Ny Munkegade 120, 8000 Aarhus (Denmark)

    2016-03-01

    The lattice sites, valence states, resulting magnetic behaviour and spin–lattice relaxation of Fe ions in GaN and AlN were investigated by emission Mössbauer spectroscopy following the implantation of radioactive {sup 57}Mn{sup +} ions at ISOLDE/CERN. Angle dependent measurements performed at room temperature on the 14.4 keV γ-rays from the {sup 57}Fe Mössbauer state (populated from the {sup 57}Mn β{sup −} decay) reveal that the majority of the Fe ions are in the 2+ valence state nearly substituting the Ga and Al cations, and/or associated with vacancy type defects. Emission Mössbauer spectroscopy experiments conducted over a temperature range of 100–800 K show the presence of magnetically split sextets in the “wings” of the spectra for both materials. The temperature dependence of the sextets relates these spectral features to paramagnetic Fe{sup 3+} with rather slow spin–lattice relaxation rates which follow a T{sup 2} temperature dependence characteristic of a two-phonon Raman process. - Highlights: • The majority of the Fe ions are in the 2+ state, located on near substitutional sites associated with vacancy type defects. • A significant fraction of the Fe ions are in the paramagnetic Fe{sup 3+} state. • Spin–lattice relaxation of Fe{sup 3+} in both GaN and AlN follows a two-phonon Raman process.

  19. Polymers with nearest- and next nearest-neighbor interactions on the Husimi lattice

    Science.gov (United States)

    Oliveira, Tiago J.

    2016-04-01

    The exact grand-canonical solution of a generalized interacting self-avoid walk (ISAW) model, placed on a Husimi lattice built with squares, is presented. In this model, beyond the traditional interaction {ω }1={{{e}}}{ɛ 1/{k}BT} between (nonconsecutive) monomers on nearest-neighbor (NN) sites, an additional energy {ɛ }2 is associated to next-NN (NNN) monomers. Three definitions of NNN sites/interactions are considered, where each monomer can have, effectively, at most two, four, or six NNN monomers on the Husimi lattice. The phase diagrams found in all cases have (qualitatively) the same thermodynamic properties: a non-polymerized (NP) and a polymerized (P) phase separated by a critical and a coexistence surface that meet at a tricritical (θ-) line. This θ-line is found even when one of the interactions is repulsive, existing for {ω }1 in the range [0,∞ ), i.e., for {ɛ }1/{k}BT in the range [-∞ ,∞ ). Thus, counterintuitively, a θ-point exists even for an infinite repulsion between NN monomers ({ω }1=0), being associated to a coil-‘soft globule’ transition. In the limit of an infinite repulsive force between NNN monomers, however, the coil-globule transition disappears, and only NP-P continuous transition is observed. This particular case, with {ω }2=0, is also solved exactly on the square lattice, using a transfer matrix calculation where a discontinuous NP-P transition is found. For attractive and repulsive forces between NN and NNN monomers, respectively, the model becomes quite similar to the semiflexible-ISAW one, whose crystalline phase is not observed here, as a consequence of the frustration due to competing NN and NNN forces. The mapping of the phase diagrams in canonical ones is discussed and compared with recent results from Monte Carlo simulations on the square lattice.

  20. Quark–gluon plasma phenomenology from anisotropic lattice QCD

    Energy Technology Data Exchange (ETDEWEB)

    Skullerud, Jon-Ivar; Kelly, Aoife [Department of Mathematical Physics, Maynooth University, Maynooth, Co Kildare (Ireland); Aarts, Gert; Allton, Chris; Amato, Alessandro; Evans, P. Wynne M.; Hands, Simon [Department of Physics, Swansea University, Swansea SA2 8PP, Wales (United Kingdom); Burnier, Yannis [Institut de Théorie des Phénomènes Physiques, Ecole Polytechnique Fédérale de Lausanne, CH–1015 Lausanne (Switzerland); Giudice, Pietro [Institut für Theoretische Physik, Universität Münster, D–48149 Münster (Germany); Harris, Tim; Ryan, Sinéad M. [School of Mathematics, Trinity College, Dublin 2 (Ireland); Kim, Seyong [Department of Physics, Sejong University, Seoul 143-747 (Korea, Republic of); Lombardo, Maria Paola [INFN–Laboratori Nazionali di Frascati, I–00044 Frascati (RM) (Italy); Oktay, Mehmet B. [Department of Physics and Astronomy, University of Iowa, Iowa City, Iowa 52242 (United States); Rothkopf, Alexander [Institut für Theoretische Physik, Universität Heidelberg, Philosophenweg 16, D–69120 Heidelberg (Germany)

    2016-01-22

    The FASTSUM collaboration has been carrying out simulations of N{sub f} = 2 + 1 QCD at nonzero temperature in the fixed-scale approach using anisotropic lattices. Here we present the status of these studies, including recent results for electrical conductivity and charge diffusion, and heavy quarkonium (charm and beauty) physics.

  1. Disconnected Diagrams in Lattice QCD

    Science.gov (United States)

    Gambhir, Arjun Singh

    In this work, we present state-of-the-art numerical methods and their applications for computing a particular class of observables using lattice quantum chromodynamics (Lattice QCD), a discretized version of the fundamental theory of quarks and gluons. These observables require calculating so called "disconnected diagrams" and are important for understanding many aspects of hadron structure, such as the strange content of the proton. We begin by introducing the reader to the key concepts of Lattice QCD and rigorously define the meaning of disconnected diagrams through an example of the Wick contractions of the nucleon. Subsequently, the calculation of observables requiring disconnected diagrams is posed as the computationally challenging problem of finding the trace of the inverse of an incredibly large, sparse matrix. This is followed by a brief primer of numerical sparse matrix techniques that overviews broadly used methods in Lattice QCD and builds the background for the novel algorithm presented in this work. We then introduce singular value deflation as a method to improve convergence of trace estimation and analyze its effects on matrices from a variety of fields, including chemical transport modeling, magnetohydrodynamics, and QCD. Finally, we apply this method to compute observables such as the strange axial charge of the proton and strange sigma terms in light nuclei. The work in this thesis is innovative for four reasons. First, we analyze the effects of deflation with a model that makes qualitative predictions about its effectiveness, taking only the singular value spectrum as input, and compare deflated variance with different types of trace estimator noise. Second, the synergy between probing methods and deflation is investigated both experimentally and theoretically. Third, we use the synergistic combination of deflation and a graph coloring algorithm known as hierarchical probing to conduct a lattice calculation of light disconnected matrix elements

  2. Disconnected Diagrams in Lattice QCD

    Energy Technology Data Exchange (ETDEWEB)

    Gambhir, Arjun [College of William and Mary, Williamsburg, VA (United States)

    2017-08-01

    In this work, we present state-of-the-art numerical methods and their applications for computing a particular class of observables using lattice quantum chromodynamics (Lattice QCD), a discretized version of the fundamental theory of quarks and gluons. These observables require calculating so called \\disconnected diagrams" and are important for understanding many aspects of hadron structure, such as the strange content of the proton. We begin by introducing the reader to the key concepts of Lattice QCD and rigorously define the meaning of disconnected diagrams through an example of the Wick contractions of the nucleon. Subsequently, the calculation of observables requiring disconnected diagrams is posed as the computationally challenging problem of finding the trace of the inverse of an incredibly large, sparse matrix. This is followed by a brief primer of numerical sparse matrix techniques that overviews broadly used methods in Lattice QCD and builds the background for the novel algorithm presented in this work. We then introduce singular value deflation as a method to improve convergence of trace estimation and analyze its effects on matrices from a variety of fields, including chemical transport modeling, magnetohydrodynamics, and QCD. Finally, we apply this method to compute observables such as the strange axial charge of the proton and strange sigma terms in light nuclei. The work in this thesis is innovative for four reasons. First, we analyze the effects of deflation with a model that makes qualitative predictions about its effectiveness, taking only the singular value spectrum as input, and compare deflated variance with different types of trace estimator noise. Second, the synergy between probing methods and deflation is investigated both experimentally and theoretically. Third, we use the synergistic combination of deflation and a graph coloring algorithm known as hierarchical probing to conduct a lattice calculation of light disconnected matrix elements

  3. Electrohydrodynamics in nanochannels coated by mixed polymer brushes: effects of electric field strength and solvent quality

    Science.gov (United States)

    Cao, Qianqian; Tian, Xiu; You, Hao

    2018-04-01

    We examine the electrohydrodynamics in mixed polymer brush-coated nanochannels and the conformational dynamics of grafted polymers using molecular dynamics simulations. Charged (A) and neutral polymers (B) are alternately grafted on the channel surfaces. The effects of the electric field strength and solvent quality are addressed in detail. The dependence of electroosmotic flow characteristics and polymer conformational behavior on the solvent quality is influenced due to the change of the electric field strength. The enhanced electric field induces a collapse of the neutral polymer chains which adopt a highly extended conformation along the flow direction. However, the thickness of the charged polymer layer is affected weakly by the electric field, and even a slight swelling is identified for the A-B attraction case, implying the conformational coupling between two polymer species. Furthermore, the charged polymer chains incline entirely towards the electric field direction oppositely to the flow direction. More importantly, unlike the neutral polymer chains, the shape factor of the charged polymer chains, which is used to describe the overall shape of polymer chains, is reduced significantly with increasing the electric field strength, corresponding to a more coiled structure.

  4. Precision-Trimming 2D Inverse-Opal Lattice on Elastomer to Ordered Nanostructures with Variable Size and Morphology.

    Science.gov (United States)

    Zhan, Haoran; Chen, Yanqiu; Liu, Yu; Lau, Woonming; Bao, Chao; Li, Minggan; Lu, Yunlong; Mei, Jun; Hui, David

    2017-05-23

    A low-cost and scalable method is developed for producing large-area elastomer surfaces having ordered nanostructures with a variety of lattice features controllable to nanometer precision. The method adopts the known technique of molding a PDMS precursor film with a close-packed monolayer of monodisperse submicron polystyrene beads on water to form an inverse-opal dimple lattice with the dimple size controlled by the bead selection and the dimple depth by the molding condition. The subsequent novel precision engineering of the inverse-opal lattice comprises trimming the PDMS precursor by a combination of polymer curing temperature/time and polymer dissolution parameters. The resultant ordered surface nanostructures, fabricated with an increasing degree of trimming, include (a) submicron hemispherical dimples with nanothin interdimple rims and walls; (b) nanocones with variable degrees of tip-sharpness by trimming off the top part of the nanothin interdimple walls; and (c) soup-plate-like submicron shallow dimples with interdimple rims and walls by anisotropically trimming off the nanocones and forming close-packed shallow dimples. As exemplars of industrial relevance of these lattice features, tunable Young's modulus and wettability are demonstrated.

  5. Organic integrated circuits for information storage based on ambipolar polymers and charge injection engineering

    Science.gov (United States)

    Dell'Erba, Giorgio; Luzio, Alessandro; Natali, Dario; Kim, Juhwan; Khim, Dongyoon; Kim, Dong-Yu; Noh, Yong-Young; Caironi, Mario

    2014-04-01

    Ambipolar semiconducting polymers, characterized by both high electron (μe) and hole (μh) mobility, offer the advantage of realizing complex complementary electronic circuits with a single semiconducting layer, deposited by simple coating techniques. However, to achieve complementarity, one of the two conduction paths in transistors has to be suppressed, resulting in unipolar devices. Here, we adopt charge injection engineering through a specific interlayer in order to tune injection into frontier energy orbitals of a high mobility donor-acceptor co-polymer. Starting from field-effect transistors with Au contacts, showing a p-type unbalanced behaviour with μh = 0.29 cm2/V s and μe = 0.001 cm2/V s, through the insertion of a caesium salt interlayer with optimized thickness, we obtain an n-type unbalanced transistor with μe = 0.12 cm2/V s and μh = 8 × 10-4 cm2/V s. We applied this result to the development of the basic pass-transistor logic building blocks such as inverters, with high gain and good noise margin, and transmission-gates. In addition, we developed and characterized information storage circuits like D-Latches and D-Flip-Flops consisting of 16 transistors, demonstrating both their static and dynamic performances and thus the suitability of this technology for more complex circuits such as display addressing logic.

  6. Conjugated polymer photovoltaic devices and materials

    International Nuclear Information System (INIS)

    Mozer, A.J.; Niyazi, Serdar Sariciftci

    2006-01-01

    The science and technology of conjugated polymer-based photovoltaic devices (bulk heterojunction solar cells) is highlighted focusing on three major issues, i.e. (i) nano-morphology optimization, (ii) improving charge carrier mobility, (iii) improving spectral sensitivity. Successful strategies towards improved photovoltaic performance are presented using various novel materials, including double-cable polymers, regioregular polymers and low bandgap polymers. The examples presented herein demonstrate that the bulk heterojunction concept is a viable approach towards developing photovoltaic systems by inexpensive solution-based fabrication technologies. (authors)

  7. Significant role of cationic polymers in drug delivery systems.

    Science.gov (United States)

    Farshbaf, Masoud; Davaran, Soodabeh; Zarebkohan, Amir; Annabi, Nasim; Akbarzadeh, Abolfazl; Salehi, Roya

    2017-11-06

    Cationic polymers are characterized as the macromolecules that possess positive charges, which can be either inherently in the polymer side chains and/or its backbone. Based on their origins, cationic polymers are divided in two category including natural and synthetic, in which the possessed positive charges are as result of primary, secondary or tertiary amine functional groups that could be protonated in particular situations. Cationic polymers have been employed commonly as drug delivery agents due to their superior encapsulation efficacy, enhanced bioavailability, low toxicity and improved release profile. In this paper, we focus on the most prominent examples of cationic polymers which have been revealed to be applicable in drug delivery systems and we also discuss their general synthesis and surface modification methods as well as their controlled release profile in drug delivery.

  8. Adsorption of the Inflammatory Mediator High-Mobility Group Box 1 by Polymers with Different Charge and Porosity

    Directory of Open Access Journals (Sweden)

    Carla Tripisciano

    2014-01-01

    Full Text Available High-mobility group box 1 protein (HMGB1 is a conserved protein with a variety of biological functions inside as well as outside the cell. When released by activated immune cells, it acts as a proinflammatory cytokine. Its delayed release has sparked the interest in HMGB1 as a potential therapeutic target. Here, we studied the adsorption of HMGB1 to anionic methacrylate-based polymers as well as to neutral polystyrene-divinylbenzene copolymers. Both groups of adsorbents exhibited efficient binding of recombinant HMGB1 and of HMGB1 derived from lipopolysaccharide-stimulated peripheral blood mononuclear cells. The adsorption characteristics depended on particle size, porosity, accessibility of the pores, and charge of the polymers. In addition to these physicochemical parameters of the adsorbents, modifications of the molecule itself (e.g., acetylation, phosphorylation, and oxidation, interaction with other plasma proteins or anticoagulants (e.g., heparin, or association with extracellular microvesicles may influence the binding of HMGB1 to adsorbents and lead to preferential depletion of HMGB1 subsets with different biological activity.

  9. Direct observation of ultrafast long-range charge separation at polymer–fullerene heterojunctions

    KAUST Repository

    Provencher, Franç oise; Bé rubé , Nicolas; Parker, Anthony W.; Greetham, Gregory M.; Towrie, Michael; Hellmann, Christoph; Cô té , Michel; Stingelin, Natalie; Silva, Carlos; Hayes, Sophia C.

    2014-01-01

    In polymeric semiconductors, charge carriers are polarons, which means that the excess charge deforms the molecular structure of the polymer chain that hosts it. This results in distinctive signatures in the vibrational modes of the polymer. Here, we probe polaron photogeneration dynamics at polymer:fullerene heterojunctions by monitoring its time-resolved resonance-Raman spectrum following ultrafast photoexcitation. We conclude that polarons emerge within 300 fs. Surprisingly, further structural evolution on ≤50-ps timescales is modest, indicating that the polymer conformation hosting nascent polarons is not significantly different from that near equilibrium. We interpret this as suggestive that charges are free from their mutual Coulomb potential because we would expect rich vibrational dynamics associated with charge-pair relaxation. We address current debates on the photocarrier generation mechanism at molecular heterojunctions, and our work is, to our knowledge, the first direct probe of molecular conformation dynamics during this fundamentally important process in these materials. © 2014 Macmillan Publishers Limited. All rights reserved.

  10. Direct observation of ultrafast long-range charge separation at polymer–fullerene heterojunctions

    KAUST Repository

    Provencher, Françoise

    2014-07-01

    In polymeric semiconductors, charge carriers are polarons, which means that the excess charge deforms the molecular structure of the polymer chain that hosts it. This results in distinctive signatures in the vibrational modes of the polymer. Here, we probe polaron photogeneration dynamics at polymer:fullerene heterojunctions by monitoring its time-resolved resonance-Raman spectrum following ultrafast photoexcitation. We conclude that polarons emerge within 300 fs. Surprisingly, further structural evolution on ≤50-ps timescales is modest, indicating that the polymer conformation hosting nascent polarons is not significantly different from that near equilibrium. We interpret this as suggestive that charges are free from their mutual Coulomb potential because we would expect rich vibrational dynamics associated with charge-pair relaxation. We address current debates on the photocarrier generation mechanism at molecular heterojunctions, and our work is, to our knowledge, the first direct probe of molecular conformation dynamics during this fundamentally important process in these materials. © 2014 Macmillan Publishers Limited. All rights reserved.

  11. Numerical study of the lattice meson form factor

    International Nuclear Information System (INIS)

    Woloshyn, R.M.; Kobos, A.M.

    1986-01-01

    The electric form factor of the pseudo-Goldstone meson (the generic pion) is calculated in quenched lattice quantum chromodynamics with SU(2) color. Charge radii are calculated for different values of the bare-quark mass. The results are in agreement with the physically reasonable expectation that heavier quarks have distributions of smaller radius

  12. Energy and charge control in mass spectrometry of synthetic polymers

    NARCIS (Netherlands)

    Nasioudis, A.

    2011-01-01

    Synthetic polymers are the products of humans’ attempts to imitate nature’s gigantic molecular chain architectures. The extended variety of building blocks and reaction mechanisms resulted in a plethora of different polymeric architectures. The biggest challenge for polymer chemists is to develop an

  13. Pyro-electrification of polymer membranes for cell patterning

    Energy Technology Data Exchange (ETDEWEB)

    Rega, R.; Gennari, O.; Mecozzia, L.; Grilli, S.; Pagliarulo, V.; Ferraro, P. [National Council of Research, Institute of Applied Science & Intelligent Systems (ISASI) ‘E. Caianiello’, Via Campi Flegrei 34, 80078 Pozzuoli (Italy)

    2016-05-18

    In the recent years, much attention has been devoted to the possibility of charging polymer-based materials, due to their potential in developing large-scale and inexpensive flexible thin-film technology. The availability of localized electrostatic fields is in of great interest for a huge amount of applications such as distribution of biomolecules and cells from the liquid phase. Here we report a voltage-free pyro-electrification (PE) process able to induce permanent dipoles into polymer layers; the lithium niobate (LN) crystal is the key component that plays the multi-purpose role of sustaining, heating and poling the polymer layer that is then peeled-off easily in order to have a free-standing charged membrane. The results show the fascinating application for the living cell patterning. It well known that cell behaviour is affected by chemical and topographical cues of substrate. In fact, polymers, such as polystyrene (PS) and poly(methyl methacrylate) (PMMA), are naturally cytophobic and require specific functionalization treatments in order to promote cell adhesion. Through our proposal technique, it’s possible to obtain spontaneous organization and a driven growth of SH-SY5Y cells that is solely dictated by the nature of the charge polymer surface, opening, in this way, the innovative chance to manipulate and transfer biological samples on a free-standing polymer layer [1].

  14. Revisiting the mesoscopic Termonia and Smith model for deformation of polymers

    International Nuclear Information System (INIS)

    Krishna Reddy, B; Basu, Sumit; Estevez, Rafael

    2008-01-01

    Mesoscopic models for polymers have the potential to link macromolecular properties with the mechanical behaviour without being too expensive computationally. An interesting, popular and rather simple model to this end was proposed by Termonia and Smith (1987 Macromolecules 20 835–8). In this model the macromolecular ensemble is viewed as a collection of two-dimensional self-avoiding random walks on a regular lattice whose lattice points represent entanglements. The load is borne by members representing van der Waals bonds as well as macromolecular strands between two entanglement points. Model polymers simulated via this model exhibited remarkable qualitative similarity with real polymers with respect to their molecular weight, entanglement spacing, strain rate and temperature dependence. In this work, we revisit this model and present a detailed reformulation within the framework of a finite deformation finite element scheme. The physical origins of each of the parameters in the model are investigated and inherent assumptions in the model which contribute to its success are critically probed

  15. Accelerated lattice Boltzmann model for colloidal suspensions rheology and interface morphology

    CERN Document Server

    Farhat, Hassan; Kondaraju, Sasidhar

    2014-01-01

    Colloids are ubiquitous in the food, medical, cosmetics, polymers, water purification, and pharmaceutical industries. The thermal, mechanical, and storage properties of colloids are highly dependent on their interface morphology and their rheological behavior. Numerical methods provide a convenient and reliable tool for the study of colloids. Accelerated Lattice Boltzmann Model for Colloidal Suspensions introduce the main building-blocks for an improved lattice Boltzmann–based numerical tool designed for the study of colloidal rheology and interface morphology. This book also covers the migrating multi-block used to simulate single component, multi-component, multiphase, and single component multiphase flows and their validation by experimental, numerical, and analytical solutions.   Among other topics discussed are the hybrid lattice Boltzmann method (LBM) for surfactant-covered droplets; biological suspensions such as blood; used in conjunction with the suppression of coalescence for investigating the...

  16. Low-Velocity Impact Behavior of Sandwich Structures with Additively Manufactured Polymer Lattice Cores

    Science.gov (United States)

    Turner, Andrew J.; Al Rifaie, Mohammed; Mian, Ahsan; Srinivasan, Raghavan

    2018-05-01

    Sandwich panel structures are widely used in aerospace, marine, and automotive applications because of their high flexural stiffness, strength-to-weight ratio, good vibration damping, and low through-thickness thermal conductivity. These structures consist of solid face sheets and low-density cellular core structures, which are traditionally based upon honeycomb folded-sheet topologies. The recent advances in additive manufacturing (AM) or 3D printing process allow lattice core configurations to be designed with improved mechanical properties. In this work, the sandwich core is comprised of lattice truss structures (LTS). Two different LTS designs are 3D-printed using acrylonitrile butadiene styrene (ABS) and are tested under low-velocity impact loads. The absorption energy and the failure mechanisms of lattice cells under such loads are investigated. The differences in energy-absorption capabilities are captured by integrating the load-displacement curve found from the impact response. It is observed that selective placement of vertical support struts in the unit-cell results in an increase in the absorption energy of the sandwich panels.

  17. Low-Velocity Impact Behavior of Sandwich Structures with Additively Manufactured Polymer Lattice Cores

    Science.gov (United States)

    Turner, Andrew J.; Al Rifaie, Mohammed; Mian, Ahsan; Srinivasan, Raghavan

    2018-04-01

    Sandwich panel structures are widely used in aerospace, marine, and automotive applications because of their high flexural stiffness, strength-to-weight ratio, good vibration damping, and low through-thickness thermal conductivity. These structures consist of solid face sheets and low-density cellular core structures, which are traditionally based upon honeycomb folded-sheet topologies. The recent advances in additive manufacturing (AM) or 3D printing process allow lattice core configurations to be designed with improved mechanical properties. In this work, the sandwich core is comprised of lattice truss structures (LTS). Two different LTS designs are 3D-printed using acrylonitrile butadiene styrene (ABS) and are tested under low-velocity impact loads. The absorption energy and the failure mechanisms of lattice cells under such loads are investigated. The differences in energy-absorption capabilities are captured by integrating the load-displacement curve found from the impact response. It is observed that selective placement of vertical support struts in the unit-cell results in an increase in the absorption energy of the sandwich panels.

  18. Light-Emitting Devices Based on Pyridine-Containing Conjugated Polymers

    National Research Council Canada - National Science Library

    Wang, Y

    1997-01-01

    ...) as hole transporting/electron blocking polymer, which improves the device efficiency and brightness significantly due to the charge confinement and exciplex emission at the PVK/emitting polymer interface...

  19. Covariant heterotic strings and odd self-dual lattices

    International Nuclear Information System (INIS)

    Lerche, W.; Luest, D.

    1987-01-01

    We investigate the implications of modular invariance for covariantly formulated heterotic strings. It is shown that modular invariant heterotic strings are characterized by odd self-dual lorentzian lattices which include charges of the bosonized superconformal ghosts. The proof of modular invariance involves the anomaly in the ghost number current in a crucial way. (orig.)

  20. Charge migration and charge transfer in molecular systems

    Directory of Open Access Journals (Sweden)

    Hans Jakob Wörner

    2017-11-01

    Full Text Available The transfer of charge at the molecular level plays a fundamental role in many areas of chemistry, physics, biology and materials science. Today, more than 60 years after the seminal work of R. A. Marcus, charge transfer is still a very active field of research. An important recent impetus comes from the ability to resolve ever faster temporal events, down to the attosecond time scale. Such a high temporal resolution now offers the possibility to unravel the most elementary quantum dynamics of both electrons and nuclei that participate in the complex process of charge transfer. This review covers recent research that addresses the following questions. Can we reconstruct the migration of charge across a molecule on the atomic length and electronic time scales? Can we use strong laser fields to control charge migration? Can we temporally resolve and understand intramolecular charge transfer in dissociative ionization of small molecules, in transition-metal complexes and in conjugated polymers? Can we tailor molecular systems towards specific charge-transfer processes? What are the time scales of the elementary steps of charge transfer in liquids and nanoparticles? Important new insights into each of these topics, obtained from state-of-the-art ultrafast spectroscopy and/or theoretical methods, are summarized in this review.

  1. Electric properties of a liquid crystalline methacrylic polymer

    International Nuclear Information System (INIS)

    Gonzalez Henriquez, C.M.; Soto Bustamante, E.A.; Haase, W.

    2009-01-01

    The formation of a liquid crystalline polymer called PM6R8 is reported. The polymers were obtained with different concentration of AIBN as initiator (0.25, 0.50, 1 and 2mg in 5ml solution) and time of reaction (24, 36 and 48 hours). The compounds were characterized by 1 H-NMR, differential thermal analysis (DTA), X-ray diffractometer and pyroelectric measurements. For the polymer a smectic C 2 phase occurs over broad temperature range, which is a possible explanation for the electric signal. The arrangement of the molecules within of the crystalline lattice is related with the kinetic of precipitation. (author)

  2. Free energy landscape of siRNA-polycation complexation: Elucidating the effect of molecular geometry, polymer flexibility, and charge neutralization.

    Directory of Open Access Journals (Sweden)

    Gianvito Grasso

    Full Text Available The success of medical threatments with DNA and silencing interference RNA is strongly related to the design of efficient delivery technologies. Cationic polymers represent an attractive strategy to serve as nucleic-acid carriers with the envisioned advantages of efficient complexation, low cost, ease of production, well-defined size, and low polydispersity index. However, the balance between efficacy and toxicity (safety of these polymers is a challenge and in need of improvement. With the aim of designing more effective polycationic-based gene carriers, many parameters such as carrier morphology, size, molecular weight, surface chemistry, and flexibility/rigidity ratio need to be taken into consideration. In the present work, the binding mechanism of three cationic polymers (polyarginine, polylysine and polyethyleneimine to a model siRNA target is computationally investigated at the atomistic level. In order to better understand the polycationic carrier-siRNA interactions, replica exchange molecular dynamic simulations were carried out to provide an exhaustive exploration of all the possible binding sites, taking fully into account the siRNA flexibility together with the presence of explicit solvent and ions. Moreover, well-tempered metadynamics simulations were employed to elucidate how molecular geometry, polycation flexibility, and charge neutralization affect the siRNA-polycations free energy landscape in term of low-energy binding modes and unbinding free energy barriers. Significant differences among polymer binding modes have been detected, revealing the advantageous binding properties of polyarginine and polylysine compared to polyethyleneimine.

  3. Electronic excited states and relaxation dynamics in polymer heterojunction systems

    Science.gov (United States)

    Ramon, John Glenn Santos

    The potential for using conducting polymers as the active material in optoelectronic devices has come to fruition in the past few years. Understanding the fundamental photophysics behind their operations points to the significant role played by the polymer interface in their performance. Current device architectures involve the use of bulk heterojunctions which intimately blend the donor and acceptor polymers to significantly increase not only their interfacial surface area but also the probability of exciton formation within the vicinity of the interface. In this dissertation, we detail the role played by the interface on the behavior and performance of bulk heterojunction systems. First, we explore the relation between the exciton binding energy to the band offset in determining device characteristics. As a general rule, when the exciton binding energy is greater than the band offset, the exciton remains the lowest energy excited state leading to efficient light-emitting properties. On the other hand, if the offset is greater than the binding energy, charge separation becomes favorable leading to better photovoltaic behavior. Here, we use a Wannier function, configuration interaction based approach to examine the essential excited states and predict the vibronic absorption and emission spectra of the PPV/BBL, TFB/F8BT and PFB/F8BT heterojunctions. Our results underscore the role of vibrational relaxation in the formation of charge-transfer states following photoexcitation. In addition, we look at the relaxation dynamics that occur upon photoexcitation. For this, we adopt the Marcus-Hush semiclassical method to account for lattice reorganization in the calculation of the interconversion rates in TFB/F8BT and PFB/F8BT. We find that, while a tightly bound charge-transfer state (exciplex) remains the lowest excited state, a regeneration pathway to the optically active lowest excitonic state in TFB/F8BT is possible via thermal repopulation from the exciplex. Finally

  4. A n-vector model for charge transport in molecular semiconductors.

    Science.gov (United States)

    Jackson, Nicholas E; Kohlstedt, Kevin L; Chen, Lin X; Ratner, Mark A

    2016-11-28

    We develop a lattice model utilizing coarse-grained molecular sites to study charge transport in molecular semiconducting materials. The model bridges atomistic descriptions and structureless lattice models by mapping molecular structure onto sets of spatial vectors isomorphic with spin vectors in a classical n-vector Heisenberg model. Specifically, this model incorporates molecular topology-dependent orientational and intermolecular coupling preferences, including the direct inclusion of spatially correlated transfer integrals and site energy disorder. This model contains the essential physics required to explicitly simulate the interplay of molecular topology and correlated structural disorder, and their effect on charge transport. As a demonstration of its utility, we apply this model to analyze the effects of long-range orientational correlations, molecular topology, and intermolecular interaction strength on charge motion in bulk molecular semiconductors.

  5. Cationic Antimicrobial Polymers and Their Assemblies

    Science.gov (United States)

    Carmona-Ribeiro, Ana Maria; de Melo Carrasco, Letícia Dias

    2013-01-01

    Cationic compounds are promising candidates for development of antimicrobial agents. Positive charges attached to surfaces, particles, polymers, peptides or bilayers have been used as antimicrobial agents by themselves or in sophisticated formulations. The main positively charged moieties in these natural or synthetic structures are quaternary ammonium groups, resulting in quaternary ammonium compounds (QACs). The advantage of amphiphilic cationic polymers when compared to small amphiphilic molecules is their enhanced microbicidal activity. Besides, many of these polymeric structures also show low toxicity to human cells; a major requirement for biomedical applications. Determination of the specific elements in polymers, which affect their antimicrobial activity, has been previously difficult due to broad molecular weight distributions and random sequences characteristic of radical polymerization. With the advances in polymerization control, selection of well defined polymers and structures are allowing greater insight into their structure-antimicrobial activity relationship. On the other hand, antimicrobial polymers grafted or self-assembled to inert or non inert vehicles can yield hybrid antimicrobial nanostructures or films, which can act as antimicrobials by themselves or deliver bioactive molecules for a variety of applications, such as wound dressing, photodynamic antimicrobial therapy, food packing and preservation and antifouling applications. PMID:23665898

  6. Cationic Antimicrobial Polymers and Their Assemblies

    Directory of Open Access Journals (Sweden)

    Ana Maria Carmona-Ribeiro

    2013-05-01

    Full Text Available Cationic compounds are promising candidates for development of antimicrobial agents. Positive charges attached to surfaces, particles, polymers, peptides or bilayers have been used as antimicrobial agents by themselves or in sophisticated formulations. The main positively charged moieties in these natural or synthetic structures are quaternary ammonium groups, resulting in quaternary ammonium compounds (QACs. The advantage of amphiphilic cationic polymers when compared to small amphiphilic molecules is their enhanced microbicidal activity. Besides, many of these polymeric structures also show low toxicity to human cells; a major requirement for biomedical applications. Determination of the specific elements in polymers, which affect their antimicrobial activity, has been previously difficult due to broad molecular weight distributions and random sequences characteristic of radical polymerization. With the advances in polymerization control, selection of well defined polymers and structures are allowing greater insight into their structure-antimicrobial activity relationship. On the other hand, antimicrobial polymers grafted or self-assembled to inert or non inert vehicles can yield hybrid antimicrobial nanostructures or films, which can act as antimicrobials by themselves or deliver bioactive molecules for a variety of applications, such as wound dressing, photodynamic antimicrobial therapy, food packing and preservation and antifouling applications.

  7. Lattice design for an ILC damping ring with 3 km circumference

    International Nuclear Information System (INIS)

    Wolski, Andrzej

    2004-01-01

    We describe a simple lattice that meets the specifications for the damping times and horizontal and longitudinal emittances for the International Linear Collider (ILC) damping rings. The circumference of a little over 3 km leads to a bunch spacing of around 3 ns, which will require advances in kicker technology for injection and extraction. We present the lattice design, and initial results of studies of the acceptance and collective effects. With the high bunch charge and close spacing, the ion and electron cloud effects are expected to be severe; however, the simple structure of the lattice allows for easy variation of the circumference and bunch spacing, which may make it useful for future investigations

  8. Sea quarks contribution to the nucleon magnetic moment and charge radius at the physical point

    Science.gov (United States)

    Sufian, Raza Sabbir; Yang, Yi-Bo; Liang, Jian; Draper, Terrence; Liu, Keh-Fei; χ QCD Collaboration

    2017-12-01

    We report a comprehensive analysis of the light and strange disconnected-sea quarks contribution to the nucleon magnetic moment, charge radius, and the electric and magnetic form factors. The lattice QCD calculation includes ensembles across several lattice volumes and lattice spacings with one of the ensembles at the physical pion mass. We adopt a model-independent extrapolation of the nucleon magnetic moment and the charge radius. We have performed a simultaneous chiral, infinite volume, and continuum extrapolation in a global fit to calculate results in the continuum limit. We find that the combined light and strange disconnected-sea quarks contribution to the nucleon magnetic moment is μM(DI )=-0.022 (11 )(09 ) μN and to the nucleon mean square charge radius is ⟨r2⟩E(DI ) =-0.019 (05 )(05 ) fm2 which is about 1 /3 of the difference between the ⟨rp2⟩E of electron-proton scattering and that of a muonic atom and so cannot be ignored in obtaining the proton charge radius in the lattice QCD calculation. The most important outcome of this lattice QCD calculation is that while the combined light-sea and strange quarks contribution to the nucleon magnetic moment is small at about 1%, a negative 2.5(9)% contribution to the proton mean square charge radius and a relatively larger positive 16.3(6.1)% contribution to the neutron mean square charge radius come from the sea quarks in the nucleon. For the first time, by performing global fits, we also give predictions of the light and strange disconnected-sea quarks contributions to the nucleon electric and magnetic form factors at the physical point and in the continuum and infinite volume limits in the momentum transfer range of 0 ≤Q2≤0.5 GeV2 .

  9. Polymer light emitting diodes

    International Nuclear Information System (INIS)

    Gautier-Thianche, Emmmanuelle

    1998-01-01

    We study sandwich type semiconducting polymer light emitting diodes; anode/polymer/cathode. ITO is selected as anode, this polymer is a blend of a commercially available polymer with a high hole transport ability: polyvinyl-carbazole and a laser dye: coumarin-515. Magnesium covered with silver is chosen for the anode. We study the influence of polymer thickness and coumarin doping ratio on electroluminescence spectrum, electric characteristics and quantum efficiency. An important drawback is that diodes lifetime remains low. In the second part of our study we determine degradations causes with X-Ray reflectivity experiments. It may be due to ITO very high roughness. We realize a new type of planar electroluminescent device: a channel type electroluminescent device in which polymer layer is inserted into an aluminium channel. Such a device is by far more stable than using classical sandwich structures with the same polymer composition: indeed, charges are generated by internal-field ionization and there is no injection from the electrode to the polymer. This avoids electrochemical reactions at electrodes, thus reducing degradations routes. (author) [fr

  10. New secondary batteries utilizing electronically conductive polymer cathodes

    Science.gov (United States)

    Martin, Charles R.; White, Ralph E.

    1989-01-01

    The objectives of this project are to characterize the transport properties in electronically conductive polymers and to assess the utility of these films as cathodes in lithium/polymer secondary batteries. During this research period, progress has been made in a literature survey of the historical background, methods of preparation, the physical and chemical properties, and potential technological applications of polythiophene. Progress has also been made in the characterization of polypyrrole flat films and fibrillar films. Cyclic voltammetry and potential step chronocoulometry were used to gain information on peak currents and potentials switching reaction rates, charge capacity, and charge retention. Battery charge/discharge studies were also performed.

  11. Pruned-enriched Rosenbluth method: Simulations of θ polymers of chain length up to 1000000

    International Nuclear Information System (INIS)

    Grassberger, P.

    1997-01-01

    We present an algorithm for simulating flexible chain polymers. It combines the Rosenbluth-Rosenbluth method with recursive enrichment. Although it can be applied also in more general situations, it is most efficient for three-dimensional θ polymers on the simple-cubic lattice. There it allows high statistics simulations of chains of length up to N=10 6 . For storage reasons, this is feasable only for polymers in a finite volume. For free θ polymers in infinite volume, we present very high statistics runs with N=10000. These simulations fully agree with previous simulations made by Hegger and Grassberger [J. Chem. Phys. 102, 6681 (1995)] with a similar but less efficient algorithm, showing that logarithmic corrections to mean field behavior are much stronger than predicted by field theory. But the finite volume simulations show that the density inside a collapsed globule scales with the distance from the θ point as predicted by mean field theory, in contrast to claims in the work mentioned above. In addition to the simple-cubic lattice, we also studied two versions of the bond fluctuation model, but with much shorter chains. Finally, we show that our method can be applied also to off-lattice models, and illustrate this with simulations of a model studied in detail by Freire et al. [Macromolecules 19, 452 (1986) and later work]. copyright 1997 The American Physical Society

  12. Evidence of a splitting of the Mn-O distance and of a large lattice disorder in the charge-ordered phase of LiMn2O4 obtained by EXAFS

    International Nuclear Information System (INIS)

    Paolone, A.; Castellano, C.; Cantelli, R.; Rousse, G.; Masquelier, C.

    2003-01-01

    We measured the extended x-ray-absorption fine-structure (EXAFS) spectrum of LiMn 2 O 4 below room temperature in the charge-ordered phase and for comparison at room temperature in the cubic phase. By means of a standard fit procedure we verified that, as reported by neutron-scattering experiments, also at the local level there are two different Mn-O distances below room temperature, which correspond to the surroundings of well-defined Mn 3+ and Mn 4+ ions. This result is different from the ones obtained from previous EXAFS measurements and confirms the physical picture of the phase transition caused by the ordering of charges in contrast to a cooperative Jahn-Teller phenomenon. Moreover a large lattice disorder in the charge-ordered state, which determines a significant static contribution to the EXAFS Debye-Waller factor, has been found. This last result can be considered as the EXAFS spectral mark of charge-order transitions, even in those materials in which there is no clear evidence of the splitting of bond lengths

  13. Organic integrated circuits for information storage based on ambipolar polymers and charge injection engineering

    Energy Technology Data Exchange (ETDEWEB)

    Dell' Erba, Giorgio; Natali, Dario [Center for Nano Science and Technology PoliMi, Istituto Italiano di Tecnologia, Via Pascoli 70/3, 20133 Milano (Italy); Dipartimento di Elettronica, Informazione e Bioingegneria, Politecnico di Milano, Piazza L. da Vinci 32, 20133 Milano (Italy); Luzio, Alessandro; Caironi, Mario, E-mail: mario.caironi@iit.it, E-mail: yynoh@dongguk.edu [Center for Nano Science and Technology PoliMi, Istituto Italiano di Tecnologia, Via Pascoli 70/3, 20133 Milano (Italy); Kim, Juhwan; Khim, Dongyoon; Kim, Dong-Yu [Heeger Center for Advanced Materials, School of Materials Science and Engineering, Gwangju Institute of Science and Technology (GIST), 261 Cheomdan-gwagiro, Buk-gu, Gwangju 500-712 (Korea, Republic of); Noh, Yong-Young, E-mail: mario.caironi@iit.it, E-mail: yynoh@dongguk.edu [Department of Energy and Materials Engineering, Dongguk University, 26 Pil-dong, 3-ga, Jung-gu, Seoul 100-715 (Korea, Republic of)

    2014-04-14

    Ambipolar semiconducting polymers, characterized by both high electron (μ{sub e}) and hole (μ{sub h}) mobility, offer the advantage of realizing complex complementary electronic circuits with a single semiconducting layer, deposited by simple coating techniques. However, to achieve complementarity, one of the two conduction paths in transistors has to be suppressed, resulting in unipolar devices. Here, we adopt charge injection engineering through a specific interlayer in order to tune injection into frontier energy orbitals of a high mobility donor-acceptor co-polymer. Starting from field-effect transistors with Au contacts, showing a p-type unbalanced behaviour with μ{sub h} = 0.29 cm{sup 2}/V s and μ{sub e} = 0.001 cm{sup 2}/V s, through the insertion of a caesium salt interlayer with optimized thickness, we obtain an n-type unbalanced transistor with μ{sub e} = 0.12 cm{sup 2}/V s and μ{sub h} = 8 × 10{sup −4} cm{sup 2}/V s. We applied this result to the development of the basic pass-transistor logic building blocks such as inverters, with high gain and good noise margin, and transmission-gates. In addition, we developed and characterized information storage circuits like D-Latches and D-Flip-Flops consisting of 16 transistors, demonstrating both their static and dynamic performances and thus the suitability of this technology for more complex circuits such as display addressing logic.

  14. New polysaccharide-based polymer electrolytes; Nouveaux electrolytes polymeres a base de polysaccharides

    Energy Technology Data Exchange (ETDEWEB)

    Velasquez-Morales, P.; Le Nest, J.F.; Gandini, A. [Ecole Francaise de Papeterie et des Industries Graphique, 38 - Saint Martin d`Heres (France)

    1996-12-31

    Polysaccharides like cellulose and chitosan are known for their filmic properties. This paper concerns the synthesis and the study of chitosan-based polymer electrolytes. A preliminary work concerns the study of glucosamine reactivity. The poly-condensation of chitosan ethers (obtained by reaction with ethylene oxide or propylene oxide) with bifunctional and monofunctional oligo-ethers leads to the formation of thin lattices (10 {mu}m) having excellent mechanical properties. The presence of grafted polyether chains along the polysaccharide skeleton allows to modify the vitreous transition temperature and the molecular disorder of the system. Two type of polymer electrolytes have been synthesized: electrolytes carrying a dissolved alkaline metal salt and ionomers. The analysis of their thermal, dynamical mechanical, nuclear magnetic relaxation, electrical, and electrochemical properties shows that this new class of polymer electrolytes has the same performances as ethylene poly-oxide based amorphous lattices plus the advantage of having good filmic properties. Abstract only. (J.S.)

  15. New polysaccharide-based polymer electrolytes; Nouveaux electrolytes polymeres a base de polysaccharides

    Energy Technology Data Exchange (ETDEWEB)

    Velasquez-Morales, P; Le Nest, J F; Gandini, A [Ecole Francaise de Papeterie et des Industries Graphique, 38 - Saint Martin d` Heres (France)

    1997-12-31

    Polysaccharides like cellulose and chitosan are known for their filmic properties. This paper concerns the synthesis and the study of chitosan-based polymer electrolytes. A preliminary work concerns the study of glucosamine reactivity. The poly-condensation of chitosan ethers (obtained by reaction with ethylene oxide or propylene oxide) with bifunctional and monofunctional oligo-ethers leads to the formation of thin lattices (10 {mu}m) having excellent mechanical properties. The presence of grafted polyether chains along the polysaccharide skeleton allows to modify the vitreous transition temperature and the molecular disorder of the system. Two type of polymer electrolytes have been synthesized: electrolytes carrying a dissolved alkaline metal salt and ionomers. The analysis of their thermal, dynamical mechanical, nuclear magnetic relaxation, electrical, and electrochemical properties shows that this new class of polymer electrolytes has the same performances as ethylene poly-oxide based amorphous lattices plus the advantage of having good filmic properties. Abstract only. (J.S.)

  16. A nonconjugated radical polymer glass with high electrical conductivity

    Science.gov (United States)

    Joo, Yongho; Agarkar, Varad; Sung, Seung Hyun; Savoie, Brett M.; Boudouris, Bryan W.

    2018-03-01

    Solid-state conducting polymers usually have highly conjugated macromolecular backbones and require intentional doping in order to achieve high electrical conductivities. Conversely, single-component, charge-neutral macromolecules could be synthetically simpler and have improved processibility and ambient stability. We show that poly(4-glycidyloxy-2,2,6,6-tetramethylpiperidine-1-oxyl), a nonconjugated radical polymer with a subambient glass transition temperature, underwent rapid solid-state charge transfer reactions and had an electrical conductivity of up to 28 siemens per meter over channel lengths up to 0.6 micrometers. The charge transport through the radical polymer film was enabled with thermal annealing at 80°C, which allowed for the formation of a percolating network of open-shell sites in electronic communication with one another. The electrical conductivity was not enhanced by intentional doping, and thin films of this material showed high optical transparency.

  17. Silicon Nanowire/Polymer Hybrid Solar Cell-Supercapacitor: A Self-Charging Power Unit with a Total Efficiency of 10.5.

    Science.gov (United States)

    Liu, Ruiyuan; Wang, Jie; Sun, Teng; Wang, Mingjun; Wu, Changsheng; Zou, Haiyang; Song, Tao; Zhang, Xiaohong; Lee, Shuit-Tong; Wang, Zhong Lin; Sun, Baoquan

    2017-07-12

    An integrated self-charging power unit, combining a hybrid silicon nanowire/polymer heterojunction solar cell with a polypyrrole-based supercapacitor, has been demonstrated to simultaneously harvest solar energy and store it. By efficiency enhancement of the hybrid nanowire solar cells and a dual-functional titanium film serving as conjunct electrode of the solar cell and supercapacitor, the integrated system is able to yield a total photoelectric conversion to storage efficiency of 10.5%, which is the record value in all the integrated solar energy conversion and storage system. This system may not only serve as a buffer that diminishes the solar power fluctuations from light intensity, but also pave its way toward cost-effective high efficiency self-charging power unit. Finally, an integrated device based on ultrathin Si substrate is demonstrated to expand its feasibility and potential application in flexible energy conversion and storage devices.

  18. Cationic Polymers Inhibit the Conductance of Lysenin Channels

    Directory of Open Access Journals (Sweden)

    Daniel Fologea

    2013-01-01

    Full Text Available The pore-forming toxin lysenin self-assembles large and stable conductance channels in natural and artificial lipid membranes. The lysenin channels exhibit unique regulation capabilities, which open unexplored possibilities to control the transport of ions and molecules through artificial and natural lipid membranes. Our investigations demonstrate that the positively charged polymers polyethyleneimine and chitosan inhibit the conducting properties of lysenin channels inserted into planar lipid membranes. The preservation of the inhibitory effect following addition of charged polymers on either side of the supporting membrane suggests the presence of multiple binding sites within the channel's structure and a multistep inhibition mechanism that involves binding and trapping. Complete blockage of the binding sites with divalent cations prevents further inhibition in conductance induced by the addition of cationic polymers and supports the hypothesis that the binding sites are identical for both multivalent metal cations and charged polymers. The investigation at the single-channel level has shown distinct complete blockages of each of the inserted channels. These findings reveal key structural characteristics which may provide insight into lysenin’s functionality while opening innovative approaches for the development of applications such as transient cell permeabilization and advanced drug delivery systems.

  19. Use of polyethyleneimine polymer in cell culture as attachment factor and lipofection enhancer

    OpenAIRE

    Vancha, Ajith R; Govindaraju, Suman; Parsa, Kishore VL; Jasti, Madhuri; González-García, Maribel; Ballestero, Rafael P

    2004-01-01

    Abstract Background Several cell lines and primary cultures benefit from the use of positively charged extracellular matrix proteins or polymers that enhance their ability to attach to culture plates. Polyethyleneimine is a positively charged polymer that has gained recent attention as a transfection reagent. A less known use of this cationic polymer as an attachment factor was explored with several cell lines. Results Polyethyleneimine compared favorably to traditional attachment factors suc...

  20. Phenothiazine based polymers for energy and data storage application

    Energy Technology Data Exchange (ETDEWEB)

    Golriz, Seyed Ahmad Ali

    2013-03-15

    My work described in the current thesis is focused on the synthesis and characterization of polymers with phenothiazine pendant moieties. Phenothiazine and its derivatives are small redox units with reversible redox and optical properties. The crucial aspect about phenothiazine is the formation of stable radical cation in the oxidized state. Therefore, phenothiazine derivatives are useful as bistable molecules which can be switched between two stable redox states which in addition are accompanied by a change in color. Within the scope of this thesis, the synthetic approach to a new type of phenothiazine polymers by radical polymerization is described. In this context, phenothiazine derivatives were attached to aliphatic and aromatic backbones. Two synthetic routes were studied; one starting from a double bond monomer and the other from an amine containing monomer for post-functionalization with activated ester polymers. Both synthetic routes offer simple and effective approaches to obtain polymers with redox functionality. Polymers with phenothiazine redox functionality are promising candidates as cathode active materials due to their electron donating properties. In order to prove their applicability and examine their performance, phenothiazine polymers were implemented as electrode material in battery cells. The phenothiazine polymers possess decent charging capacities between 50 and 90 Ah/kg at charging rates 5 to 10 times faster than conventional lithium batteries. With respect to long-term charging and discharging, phenothiazine baring polymers are very robust for over more than 500 charge-discharge cycles. It appeared that the stability depends strongly on the formation and the stabilization of the radical cation which is formed by reversible oxidation of the phenothiazine moieties. Long alkyl spacers between the backbone and the phenothiazine moiety help to stabilize the radical cation species and increase the life time of the battery regarding the number of

  1. Polymer Physics Prize Talk

    Science.gov (United States)

    Olvera de La Cruz, Monica

    Polymer electrolytes have been particularly difficult to describe theoretically given the large number of disparate length scales involved in determining their physical properties. The Debye length, the Bjerrum length, the ion size, the chain length, and the distance between the charges along their backbones determine their structure and their response to external fields. We have developed an approach that uses multi-scale calculations with the capability of demonstrating the phase behavior of polymer electrolytes and of providing a conceptual understanding of how charge dictates nano-scale structure formation. Moreover, our molecular dynamics simulations have provided an understanding of the coupling of their conformation to their dynamics, which is crucial to design self-assembling materials, as well as to explore the dynamics of complex electrolytes for energy storage and conversion applications.

  2. Conducting polymer coated neural recording electrodes

    Science.gov (United States)

    Harris, Alexander R.; Morgan, Simeon J.; Chen, Jun; Kapsa, Robert M. I.; Wallace, Gordon G.; Paolini, Antonio G.

    2013-02-01

    Objective. Neural recording electrodes suffer from poor signal to noise ratio, charge density, biostability and biocompatibility. This paper investigates the ability of conducting polymer coated electrodes to record acute neural response in a systematic manner, allowing in depth comparison of electrochemical and electrophysiological response. Approach. Polypyrrole (Ppy) and poly-3,4-ethylenedioxythiophene (PEDOT) doped with sulphate (SO4) or para-toluene sulfonate (pTS) were used to coat iridium neural recording electrodes. Detailed electrochemical and electrophysiological investigations were undertaken to compare the effect of these materials on acute in vivo recording. Main results. A range of charge density and impedance responses were seen with each respectively doped conducting polymer. All coatings produced greater charge density than uncoated electrodes, while PEDOT-pTS, PEDOT-SO4 and Ppy-SO4 possessed lower impedance values at 1 kHz than uncoated electrodes. Charge density increased with PEDOT-pTS thickness and impedance at 1 kHz was reduced with deposition times up to 45 s. Stable electrochemical response after acute implantation inferred biostability of PEDOT-pTS coated electrodes while other electrode materials had variable impedance and/or charge density after implantation indicative of a protein fouling layer forming on the electrode surface. Recording of neural response to white noise bursts after implantation of conducting polymer-coated electrodes into a rat model inferior colliculus showed a general decrease in background noise and increase in signal to noise ratio and spike count with reduced impedance at 1 kHz, regardless of the specific electrode coating, compared to uncoated electrodes. A 45 s PEDOT-pTS deposition time yielded the highest signal to noise ratio and spike count. Significance. A method for comparing recording electrode materials has been demonstrated with doped conducting polymers. PEDOT-pTS showed remarkable low fouling during

  3. Conducting polymer nanocomposite-based supercapacitors

    OpenAIRE

    Liew, Soon Yee; Walsh, Darren A.; Chen, George Z.

    2016-01-01

    The use of nanocomposites of electronically-conducting polymers for supercapacitors has increased significantly over the past years, due to their high capacitances and abilities to withstand many charge-discharge cycles. We have recently been investigating the use of nanocomposites of electronically-conducting polymers containing conducting and non-conducting nanomaterials such as carbon nanotubes and cellulose nanocrystals, for use in supercapacitors. In this contribution, we provide a summa...

  4. The lattice dynamical studies of rare earth compounds: electron-phonon interactions

    International Nuclear Information System (INIS)

    Jha, Prafulla K.; Sanyal, Sankar P.; Singh, R.K.

    2002-01-01

    During the last two decades chalcogenides and pnictides of rare earth (RE) atoms have drawn considerable attention of the solid state physicists because of their peculiar electronic, magnetic, optical and phonon properties. Some of these compounds e.g. sulphides and selenides of cerium (Ce), samarium (Sm), yttrium (Y), ytterbium (Yb), europium (Eu) and thulium (Tm) and their alloys show nonintegral valence (between 2 and 3), arising due to f-d electron hybridization at ambient temperature and pressure. The rare earth mixed valence compounds (MVC) reviewed in this article crystallize in simple cubic structure. Most of these compounds show the existence of strong electron-phonon coupling at half way to the zone boundary. This fact manifests itself through softening of the longitudinal acoustic mode, negative value of elastic constant C 12 etc. The purpose of this contribution is to review some of the recent activities in the fields of lattice dynamics and allied properties of rare earth compounds. The present article is primarily devoted to review the effect of electron-phonon interactions on the dynamical properties of rare earth compounds by using the lattice dynamical model theories based on charged density deformations and long-range many body forces. While the long range charge transfer effect arises due to f-d hybridization of nearly degenerate 4f-5d bands of rare earth ions, the density deformation comes into the picture of breathing motion of electron shells. These effects of charge transfer and charge density deformation when considered in the lattice dynamical models namely the three body force rigid ion model (TRM) and breathing shell model (BSM) are quite successful in explaining the phonon anomalies in these compounds and undoubtedly unraveled many important physical process governing the phonon anomalies in rare earth compounds

  5. Optimization of preparation method for ketoprofen-loaded microspheres consisting polymeric blends using simplex lattice mixture design

    Energy Technology Data Exchange (ETDEWEB)

    Das, Sanjoy Kumar, E-mail: sanjoydasju@gmail.com; Khanam, Jasmina; Nanda, Arunabha

    2016-12-01

    In the present investigation, simplex lattice mixture design was applied for formulation development and optimization of a controlled release dosage form of ketoprofen microspheres consisting polymers like ethylcellulose and Eudragit{sup ®}RL 100; when those were formed by oil-in-oil emulsion solvent evaporation method. The investigation was carried out to observe the effects of polymer amount, stirring speed and emulsifier concentration (% w/w) on percentage yield, average particle size, drug entrapment efficiency and in vitro drug release in 8 h from the microspheres. Analysis of variance (ANOVA) was used to estimate the significance of the models. Based on the desirability function approach numerical optimization was carried out. Optimized formulation (KTF-O) showed close match between actual and predicted responses with desirability factor 0.811. No adverse reaction between drug and polymers were observed on the basis of Fourier transform infrared (FTIR) spectroscopy and Differential scanning calorimetric (DSC) analysis. Scanning electron microscopy (SEM) was carried out to show discreteness of microspheres (149.2 ± 1.25 μm) and their surface conditions during pre and post dissolution operations. The drug release pattern from KTF-O was best explained by Korsmeyer-Peppas and Higuchi models. The batch of optimized microspheres were found with maximum entrapment (~ 90%), minimum loss (~ 10%) and prolonged drug release for 8 h (91.25%) which may be considered as favourable criteria of controlled release dosage form. - Graphical abstract: Optimization of preparation method for ketoprofen-loaded microspheres consisting polymeric blends using simplex lattice mixture design. - Highlights: • Simplex lattice design was used to optimize ketoprofen-loaded microspheres. • Polymeric blend (Ethylcellulose and Eudragit® RL 100) was used. • Microspheres were prepared by oil-in-oil emulsion solvent evaporation method. • Optimized formulation depicted favourable

  6. On Traveling Waves in Lattices: The Case of Riccati Lattices

    Science.gov (United States)

    Dimitrova, Zlatinka

    2012-09-01

    The method of simplest equation is applied for analysis of a class of lattices described by differential-difference equations that admit traveling-wave solutions constructed on the basis of the solution of the Riccati equation. We denote such lattices as Riccati lattices. We search for Riccati lattices within two classes of lattices: generalized Lotka-Volterra lattices and generalized Holling lattices. We show that from the class of generalized Lotka-Volterra lattices only the Wadati lattice belongs to the class of Riccati lattices. Opposite to this many lattices from the Holling class are Riccati lattices. We construct exact traveling wave solutions on the basis of the solution of Riccati equation for three members of the class of generalized Holling lattices.

  7. Impact of electrostatics on the chemodynamics of highly charged metal-polymer nanoparticle complexes.

    Science.gov (United States)

    Duval, Jérôme F L; Farinha, José Paulo S; Pinheiro, José P

    2013-11-12

    In this work, the impact of electrostatics on the stability constant, the rate of association/dissociation, and the lability of complexes formed between Cd(II), Pb(II), and carboxyl-modified polymer nanoparticles (also known as latex particles) of radius ∼ 50 nm is systematically investigated via electroanalytical measurements over a wide range of pHs and NaNO3 electrolyte concentrations. The corresponding interfacial structure and key electrostatic properties of the particles are independently derived from their electrokinetic response, successfully interpreted using soft particle electrohydrodynamic formalism, and complemented by Förster resonance energy transfer (FRET) analysis. The results underpin the presence of an ∼0.7-1 nm thick permeable and highly charged shell layer at the surface of the polymer nanoparticles. Their electrophoretic mobility further exhibits a minimum versus NaNO3 concentration due to strong polarization of the electric double layer. Integrating these structural and electrostatic particle features with recent theory on chemodynamics of particulate metal complexes yields a remarkable recovery of the measured increase in complex stability with increasing pH and/or decreasing solution salinity. In the case of the strongly binding Pb(II), the discrepancy at pH > 5.5 is unambiguously assigned to the formation of multidendate complexes with carboxylate groups located in the particle shell. With increasing pH and/or decreasing electrolyte concentration, the theory further predicts a kinetically controlled formation of metal complexes and a dramatic loss of their lability (especially for lead) on the time-scale of diffusion toward a macroscopic reactive electrode surface. These theoretical findings are again shown to be in agreement with experimental evidence.

  8. LATTICE: an interactive lattice computer code

    International Nuclear Information System (INIS)

    Staples, J.

    1976-10-01

    LATTICE is a computer code which enables an interactive user to calculate the functions of a synchrotron lattice. This program satisfies the requirements at LBL for a simple interactive lattice program by borrowing ideas from both TRANSPORT and SYNCH. A fitting routine is included

  9. Change in lattice parameter of tantalum due to dissolved hydrogen

    Directory of Open Access Journals (Sweden)

    Gyanendra P. Tiwari

    2012-06-01

    Full Text Available The volume expansion of tantalum due to the dissolved hydrogen has been determined using Bragg equation. The hydrogen was dissolved in the pure tantalum metal at constant temperature (360 °C and constant pressure (132 mbar by varying the duration of hydrogen charging. The amount of dissolved hydrogen was within the solid solubility limit. The samples with different hydrogen concentration were analyzed by X-ray diffraction technique. Slight peak shifts as well as peak broadening were observed. The relative changes of lattice parameters plotted against the hydrogen concentration revealed that the lattice parameters varied linearly with the hydrogen concentration.

  10. Lattice strain accompanying the colossal magnetoresistance effect in EuB6.

    Science.gov (United States)

    Manna, Rudra Sekhar; Das, Pintu; de Souza, Mariano; Schnelle, Frank; Lang, Michael; Müller, Jens; von Molnár, Stephan; Fisk, Zachary

    2014-08-08

    The coupling of magnetic and electronic degrees of freedom to the crystal lattice in the ferromagnetic semimetal EuB(6), which exhibits a complex ferromagnetic order and a colossal magnetoresistance effect, is studied by high-resolution thermal expansion and magnetostriction experiments. EuB(6) may be viewed as a model system, where pure magnetism-tuned transport and the response of the crystal lattice can be studied in a comparatively simple environment, i.e., not influenced by strong crystal-electric field effects and Jahn-Teller distortions. We find a very large lattice response, quantified by (i) the magnetic Grüneisen parameter, (ii) the spontaneous strain when entering the ferromagnetic region, and (iii) the magnetostriction in the paramagnetic temperature regime. Our analysis reveals that a significant part of the lattice effects originates in the magnetically driven delocalization of charge carriers, consistent with the scenario of percolating magnetic polarons. A strong effect of the formation and dynamics of local magnetic clusters on the lattice parameters is suggested to be a general feature of colossal magnetoresistance materials.

  11. Polymer photonic crystal dye lasers as optofluidic cell sensors

    DEFF Research Database (Denmark)

    Christiansen, Mads Brøkner; Lopacinska, Joanna M.; Jakobsen, Mogens Havsteen

    2009-01-01

    Dye doped hybrid polymer lasers are implemented as label free evanescent field biosensors for detection of cells. It is demonstrated that although the coverage is irregular and the cells extend over several lattice constants, the emission wavelength depends linearly on the fraction of the surface...

  12. Lattice dynamics and thermal conductivity of lithium fluoride via first-principles calculations

    Science.gov (United States)

    Liang, Ting; Chen, Wen-Qi; Hu, Cui-E.; Chen, Xiang-Rong; Chen, Qi-Feng

    2018-04-01

    The lattice thermal conductivity of lithium fluoride (LiF) is accurately computed from a first-principles approach based on an iterative solution of the Boltzmann transport equation. Real-space finite-difference supercell approach is employed to generate the second- and third-order interatomic force constants. The related physical quantities of LiF are calculated by the second- and third- order potential interactions at 30 K-1000 K. The calculated lattice thermal conductivity 13.89 W/(m K) for LiF at room temperature agrees well with the experimental value, demonstrating that the parameter-free approach can furnish precise descriptions of the lattice thermal conductivity for this material. Besides, the Born effective charges, dielectric constants and phonon spectrum of LiF accord well with the existing data. The lattice thermal conductivities for the iterative solution of BTE are also presented.

  13. Photovoltaic Performance of Inverted Polymer Solar Cells Using Hybrid Carbon Quantum Dots and Absorption Polymer Materials

    Science.gov (United States)

    Lim, Hwain; Lee, Kyu Seung; Liu, Yang; Kim, Hak Yong; Son, Dong Ick

    2018-05-01

    We report the synthesis and characterization of the carbon quantum dots (C-dots) easily obtained from citric acid and ethanediamine, and also investigated structural, optical and electrical properties. The C-dots have extraordinary optical and electrical features such as absorption of ultraviolet range and effective interface for charge separation and transport in active layer, which make them attractive materials for applications in photovoltaic devices (PV). The C-dots play important roles in charge extraction in the PV structures, they can be synthesized by a simple method and used to insert in active layer of polymer solar cells. In this study, we demonstrate that improve charge transport properties of inverted polymer solar cells (iPSCs) with C-dots and structural, optical and electrical properties of C-dots. As a result, iPSCs with C-dots showed enhancement of more than 30% compared with that of the contrast device in power conversion efficiency.

  14. On the chain length dependence of local correlations in polymer melts and a perturbation theory of symmetric polymer blends.

    Science.gov (United States)

    Morse, David C; Chung, Jun Kyung

    2009-06-14

    The self-consistent field (SCF) approach to the thermodynamics of dense polymer liquids is based on the idea that short-range correlations in a polymer liquid are almost independent of how monomers are connected into polymers over larger scales. Some limits of this idea are explored in the context of a perturbation theory for symmetric polymer blends. We consider mixtures of two structurally identical polymers, A and B, in which the AB monomer pair interaction differs slightly from the AA and BB interactions by an amount proportional to a parameter alpha. An expansion of the free energy to first order in alpha yields an excess free energy of mixing per monomer of the form alphaz(N)phi(A)phi(B) in both lattice and continuum models, where z(N) is a measure of the number of intermolecular near neighbors per monomer in a one-component (alpha=0) reference liquid with chains of length N. The quantity z(N) decreases slightly with increasing N because the concentration of intramolecular near neighbors is slightly higher for longer chains, creating a slightly deeper intermolecular correlation hole. We predict that z(N)=z(infinity)[1+betaN(-1/2)], where N is an invariant degree of polymerization and beta=(6/pi)(3/2) is a universal coefficient. This and related predictions about the slight N dependence of local correlations are confirmed by comparison to simulations of a continuum bead-spring model and to published lattice Monte Carlo simulations. We show that a renormalized one-loop theory for blends correctly describes this N dependence of local liquid structure. We also propose a way to estimate the effective interaction parameter appropriate for comparisons of simulation data to SCF theory and to coarse-grained theories of corrections to SCF theory, which is based on an extrapolation of perturbation theory to the limit N-->infinity.

  15. Controlling charge injection in organic electronic devices using self-assembled monolayers

    Science.gov (United States)

    Campbell, I. H.; Kress, J. D.; Martin, R. L.; Smith, D. L.; Barashkov, N. N.; Ferraris, J. P.

    1997-12-01

    We demonstrate control and improvement of charge injection in organic electronic devices by utilizing self-assembled monolayers (SAMs) to manipulate the Schottky energy barrier between a metal electrode and the organic electronic material. Hole injection from Cu electrodes into the electroluminescent conjugated polymer poly[2-methoxy,5-(2'-ethyl-hexyloxy)-1,4-phenylene vinylene] was varied by using two conjugated-thiol based SAMs. The chemically modified electrodes were incorporated in organic diode structures and changes in the metal/polymer Schottky energy barriers and current-voltage characteristics were measured. Decreasing (increasing) the Schottky energy barrier improves (degrades) charge injection into the polymer.

  16. New organic photorefractive material composed of a charge-transporting dendrimer and a stilbene chromophore

    Science.gov (United States)

    Bai, Jaeil; Ducharme, Stephen; Leonov, Alexei G.; Lu, Liu; Takacs, James M.

    1999-10-01

    In this report, we introduce new organic photorefractive composites consisting of charge transporting den-drimers highly doped with a stilbene nonlinear optic chromophore, The purpose of making these composites is to improve charge transport, by reducing inhomogeneity when compared to ordinary polymer-based systems. Because the structure of this material gives us freedom to control the orientation of charge transport agents synthetically, we can study the charge transport mechanism more systematically than in polymers. We discuss this point and present the characterization results for this material.

  17. Modification of surface characteristic and tribo-electric properties of polymers by DBD plasma in atmospheric air

    Science.gov (United States)

    Bekkara, Mohammed Fethi; Dascalescu, Lucien; Benmimoun, Youcef; Zeghloul, Thami; Tilmatine, Amar; Zouzou, Noureddine

    2018-01-01

    The aim of this paper is to quantify the effects of dielectric barrier discharge (DBD) exposure on the physico-chemical and tribo-electric properties of polymers. The study was conducted in atmospheric air on polypropylene, polyethylene and polyvinyl-chloride. These three types of polymers are widely used in industry. The polymers were characterized by means of an optical profilometer, a fourier-transform infrared (FTIR) spectrometer and an electric charge measurement system. The latter is composed of a Faraday pail connected to an electrometer. The profilometer analyses showed that the DBD plasma treatment has increased the surface roughness of the three polymers. FTIR revealed that oxygen atoms and polar groups were grafted on their surfaces, thereby conferring them a hydrophilic character. The short (2 sec) DBD plasma treatment has considerably improved the electrostatic charge acquired by the polymers during electrostatic tribo-charging, while longer exposures conferred the polymer anti-static properties and decreased its tribo-charging capability. The correlation between the results of the physico-chemical analyses and the tribo-electric behavior has been discussed.

  18. Electrochemical properties of polypyrrole/polyfuran polymer composite electrode

    International Nuclear Information System (INIS)

    Cha, Seong Keuck

    1998-01-01

    Poly pyrrole polymer(ppy) has an excellent electrical conductivity and can be easily polymerized on anode to give various morphology according to doped anion on electroactive sites. To improve the properties of brittleness, ageing and hydrophobicity, poly furan polymer(pfu) having a high initiation potential was anodically implanted in this porous ppy film matrix to get the Pt/ppy/pfu(x)type of polymer campsite electrode. Cyclic voltammetry and electrochemical impedance methods were used to these electrode, where PF 6 - , BF 4 - , and ClO 4 - ions were employed as dopants. The composition of the pfu(x) at the electrode was changed from 0 to 1.10, but the range was useful only at 0.1 to 0.2 as the redox electrode. The polymer composite electrode doped with PF 6 - was better in charge transfer resistance by a factor of 40 times and in double layer capacitance by a factor of 20 times than others. The charge transfer in the polymer film of the electrode was influenced on frequency change and equivalent circuit of this electrode had Warburg impedance including mass transfer

  19. Thermal Annealing Reduces Geminate Recombination in TQ1:N2200 All-Polymer Solar Cells

    KAUST Repository

    Karuthedath, Safakath

    2018-03-27

    A combination of steady-state and time-resolved spectroscopic measurements is used to investigate the photophysics of the all-polymer bulk heterojunction system TQ1:N2200. Upon thermal annealing a doubling of the external quantum efficiency and an improved fill factor (FF) is observed, resulting in an increase in the power conversion efficiency. Carrier extraction is similar for both blends, as demonstrated by time-resolved electric-field-induced second harmonic generation experiments in conjunction with transient photocurrent studies, spanning the ps-µs time range. Complementary transient absorption spectroscopy measurements reveal that the different quantum efficiencies originate from differences in charge carrier separation and recombination at the polymer-polymer interface: in as-spun samples ~35 % of the charges are bound in interfacial charge-transfer states and recombine geminately, while this pool is reduced to ~7 % in thermally-annealed sample, resulting in higher short-circuit currents. Time-delayed collection field experiments demonstrate a field-dependent charge generation process in as-spun samples, which reduces the FF. In contrast, field-dependence of charge generation is weak in annealed films. While both devices exhibit significant non-geminate recombination competing with charge extraction, causing low FFs, our results demonstrate that the donor/acceptor interface in all-polymer solar cells can be favourably altered to enhance charge separation, without compromising charge transport and extraction.

  20. Electrochemical sensors based on polyconjugated conducting polymers

    Energy Technology Data Exchange (ETDEWEB)

    Zotti, G. (Ist. di Polarografia ed Elettrochimica Preparativa, Consiglio Nazionale delle Ricerche, Padua (Italy))

    1992-09-01

    An overview of the applications of polyconjugated conducting polymers to electrochemical sensors is given. Gas sensors, ion sensors, and biosensors (non-enzyme and enzyme sensors) are presented and discussed. The role of the polymer as enzyme host and mediator of charge transfer is particularly emphasized in the light of recent results. (orig.).

  1. Charge-transfer spectra of tetravalent lanthanide ions in oxides

    NARCIS (Netherlands)

    Hoefdraad, H.E.

    The charge-transfer spectra of Ce4+, Pr4+ and Tb4+ in a number of oxides are reported. It is noted that the position of the first charge-transfer band is fixed for the metal ion in an oxygen coordination of VI, but varies in VIII coordination as a function of the host lattice. It is argued that this

  2. Conducting Polymers Functionalized with Phthalocyanine as Nitrogen Dioxide Sensors

    Directory of Open Access Journals (Sweden)

    S. D. Deshpande

    2002-05-01

    Full Text Available The conducting polymers such as polyaniline, polypyrrole and polythiophene were functionalized with copper phthalocyanine using chemical oxidation method. The obtained polymers viz. PANI-CuPc, PPy-CuPc and PT-CuPc were studied as chemical sensors by their response characteristics after exposure to various chemical vapors such as methanol, ammonia and nitrogen dioxide. The results obtained showed that these polymers have moderate sensitivity towards the methanol as well as ammonia vapors whereas they show tremendous sensitivity towards nitrogen dioxide vapors. The sensitivity factor of as high as 50,000 was obtained for PT-CuPc polymers in nitrogen dioxide. In comparison to this, the sensitivity factors of about 100 and 40 were obtained, when these polymers were exposed to ammonia and methanol vapors. The very high selectivity towards the nitrogen dioxide was explained on the basis of charge transfer complex formed between, the phthalocyanine donor and nitrogen dioxide acceptor molecules. On the other hand, ammonia becomes a competing electron donor in CuPc containing conducting polymers. The very low response towards the methanol may be explained on the basis very little charge transfer / interaction between CuPc containing polymers and methanol. Thus, CuPc incorporated conducting polymers have much higher selectivity than their original homopolymer.

  3. Four-dimensional CP2 model on a lattice

    International Nuclear Information System (INIS)

    Bitar, K.M.; Raja, R.

    1983-01-01

    We investigate the phenomenon of dynamical generation of gauge interactions from CP/sup N/-1 models in four dimensions. We do this for the CP 2 model on a lattice. The phase diagram of a model that interpolates between CP 2 and U(1) gauge theory on a lattice is first mapped out. The potential between static charges in various regions of this diagram is also measured. Contrary to hopes based on the large-N behavior of similar models in two dimensions and on our phase diagram, we find that the potentials generated by CP 2 do not bear any resemblance to those of U(1). They are rather similar to the Higgs phase of an Abelian gauge theory in both phases displayed by CP 2

  4. Optically transparent semiconducting polymer nanonetwork for flexible and transparent electronics

    Science.gov (United States)

    Yu, Kilho; Park, Byoungwook; Kim, Geunjin; Kim, Chang-Hyun; Park, Sungjun; Kim, Jehan; Jung, Suhyun; Jeong, Soyeong; Kwon, Sooncheol; Kang, Hongkyu; Kim, Junghwan; Yoon, Myung-Han; Lee, Kwanghee

    2016-01-01

    Simultaneously achieving high optical transparency and excellent charge mobility in semiconducting polymers has presented a challenge for the application of these materials in future “flexible” and “transparent” electronics (FTEs). Here, by blending only a small amount (∼15 wt %) of a diketopyrrolopyrrole-based semiconducting polymer (DPP2T) into an inert polystyrene (PS) matrix, we introduce a polymer blend system that demonstrates both high field-effect transistor (FET) mobility and excellent optical transparency that approaches 100%. We discover that in a PS matrix, DPP2T forms a web-like, continuously connected nanonetwork that spreads throughout the thin film and provides highly efficient 2D charge pathways through extended intrachain conjugation. The remarkable physical properties achieved using our approach enable us to develop prototype high-performance FTE devices, including colorless all-polymer FET arrays and fully transparent FET-integrated polymer light-emitting diodes. PMID:27911774

  5. Enumeration and stability analysis of simple periodic orbits in β-Fermi Pasta Ulam lattice

    International Nuclear Information System (INIS)

    Sonone, Rupali L.; Jain, Sudhir R.

    2014-01-01

    We study the well-known one-dimensional problem of N particles with a nonlinear interaction. The special case of quadratic and quartic interaction potential among nearest neighbours is the β-Fermi-Pasta-Ulam model. We enumerate and classify the simple periodic orbits for this system and find the stability zones, employing Floquet theory. Such stability analysis is crucial to understand the transition of FPU lattice from recurrences to globally chaotic behavior, energy transport in lower dimensional system, dynamics of optical lattices and also its impact on shape parameter of bio-polymers such as DNA and RNA

  6. Enumeration and stability analysis of simple periodic orbits in β-Fermi Pasta Ulam lattice

    Energy Technology Data Exchange (ETDEWEB)

    Sonone, Rupali L., E-mail: vaidehisonone@gmail.com; Jain, Sudhir R., E-mail: vaidehisonone@gmail.com [Department of Physics, University of Pune, Pune-411007, India and Nuclear Physics Division, Bhabha Atomic Research Centre, Mumbai - 400085 (India)

    2014-04-24

    We study the well-known one-dimensional problem of N particles with a nonlinear interaction. The special case of quadratic and quartic interaction potential among nearest neighbours is the β-Fermi-Pasta-Ulam model. We enumerate and classify the simple periodic orbits for this system and find the stability zones, employing Floquet theory. Such stability analysis is crucial to understand the transition of FPU lattice from recurrences to globally chaotic behavior, energy transport in lower dimensional system, dynamics of optical lattices and also its impact on shape parameter of bio-polymers such as DNA and RNA.

  7. The influence of microstructure on charge separation dynamics in organic bulk heterojunction materials for solar cell applications

    KAUST Repository

    Scarongella, Mariateresa; Paraecattil, Arun Aby; Buchaca-Domingo, Ester; Douglas, Jessica D.; Beaupré , Serge; McCarthy-Ward, Thomas; Heeney, Martin J.; Moser, Jacques Edouard; Leclerc, Mario; Frechet, Jean; Stingelin, Natalie; Banerji, Natalie

    2014-01-01

    Light-induced charge formation is essential for the generation of photocurrent in organic solar cells. In order to gain a better understanding of this complex process, we have investigated the femtosecond dynamics of charge separation upon selective excitation of either the fullerene or the polymer in different bulk heterojunction blends with well-characterized microstructure. Blends of the pBTTT and PBDTTPD polymers with PCBM gave us access to three different scenarios: either a single intermixed phase, an intermixed phase with additional pure PCBM clusters, or a three-phase microstructure of pure polymer aggregates, pure fullerene clusters and intermixed regions. We found that ultrafast charge separation (by electron or hole transfer) occurs predominantly in intermixed regions, while charges are generated more slowly from excitons in pure domains that require diffusion to a charge generation site. The pure domains are helpful to prevent geminate charge recombination, but they must be sufficiently small not to become exciton traps. By varying the polymer packing, backbone planarity and chain length, we have shown that exciton diffusion out of small polymer aggregates in the highly efficient PBDTTPD:PCBM blend occurs within the same chain and is helped by delocalization. This journal is © the Partner Organisations 2014.

  8. Extension of lattice cluster theory to strongly interacting, self-assembling polymeric systems.

    Science.gov (United States)

    Freed, Karl F

    2009-02-14

    A new extension of the lattice cluster theory is developed to describe the influence of monomer structure and local correlations on the free energy of strongly interacting and self-assembling polymer systems. This extension combines a systematic high dimension (1/d) and high temperature expansion (that is appropriate for weakly interacting systems) with a direct treatment of strong interactions. The general theory is illustrated for a binary polymer blend whose two components contain "sticky" donor and acceptor groups, respectively. The free energy is determined as an explicit function of the donor-acceptor contact probabilities that depend, in turn, on the local structure and both the strong and weak interactions.

  9. Discrete breathers in a two-dimensional Fermi-Pasta-Ulam lattice

    International Nuclear Information System (INIS)

    Butt, Imran A; Wattis, Jonathan A D

    2006-01-01

    Using asymptotic methods, we investigate whether discrete breathers are supported by a two-dimensional Fermi-Pasta-Ulam lattice. A scalar (one-component) two-dimensional Fermi-Pasta-Ulam lattice is shown to model the charge stored within an electrical transmission lattice. A third-order multiple-scale analysis in the semi-discrete limit fails, since at this order, the lattice equations reduce to the (2 + 1)-dimensional cubic nonlinear Schroedinger (NLS) equation which does not support stable soliton solutions for the breather envelope. We therefore extend the analysis to higher order and find a generalized (2 + 1)-dimensional NLS equation which incorporates higher order dispersive and nonlinear terms as perturbations. We find an ellipticity criterion for the wave numbers of the carrier wave. Numerical simulations suggest that both stationary and moving breathers are supported by the system. Calculations of the energy show the expected threshold behaviour whereby the energy of breathers does not go to zero with the amplitude; we find that the energy threshold is maximized by stationary breathers, and becomes arbitrarily small as the boundary of the domain of ellipticity is approached

  10. Lock-in of a Chiral Soliton Lattice by Itinerant Electrons

    Science.gov (United States)

    Okumura, Shun; Kato, Yasuyuki; Motome, Yukitoshi

    2018-03-01

    Chiral magnets often show intriguing magnetic and transport properties associated with their peculiar spin textures. A typical example is a chiral soliton lattice, which is found in monoaxial chiral magnets, such as CrNb3S6 and Yb(Ni1-xCux)3Al9 in an external magnetic field perpendicular to the chiral axis. Here, we theoretically investigate the electronic and magnetic properties in the chiral soliton lattice by a minimal itinerant electron model. Using variational calculations, we find that the period of the chiral soliton lattice can be locked at particular values dictated by the Fermi wave number, in stark contrast to spin-only models. We discuss this behavior caused by the spin-charge coupling as a possible mechanism for the lock-in discovered in Yb(Ni1-xCux)3Al9 [T. Matsumura et al., https://doi.org/10.7566/JPSJ.86.124702" xlink:type="simple">J. Phys. Soc. Jpn. 86, 124702 (2017)]. We also show that the same mechanism leads to the spontaneous formation of the chiral soliton lattice even in the absence of the magnetic field.

  11. Coulomb interactions in charged fluids.

    Science.gov (United States)

    Vernizzi, Graziano; Guerrero-García, Guillermo Iván; de la Cruz, Monica Olvera

    2011-07-01

    The use of Ewald summation schemes for calculating long-range Coulomb interactions, originally applied to ionic crystalline solids, is a very common practice in molecular simulations of charged fluids at present. Such a choice imposes an artificial periodicity which is generally absent in the liquid state. In this paper we propose a simple analytical O(N(2)) method which is based on Gauss's law for computing exactly the Coulomb interaction between charged particles in a simulation box, when it is averaged over all possible orientations of a surrounding infinite lattice. This method mitigates the periodicity typical of crystalline systems and it is suitable for numerical studies of ionic liquids, charged molecular fluids, and colloidal systems with Monte Carlo and molecular dynamics simulations.

  12. Polaron pair mediated triplet generation in polymer/fullerene blends

    KAUST Repository

    Dimitrov, Stoichko D.; Wheeler, Scot; Niedzialek, Dorota; Schroeder, Bob C.; Utzat, Hendrik; Frost, Jarvist M.; Yao, Jizhong; Gillett, Alexander; Tuladhar, Pabitra S.; McCulloch, Iain; Nelson, Jenny; Durrant, James R.

    2015-01-01

    Electron spin is a key consideration for the function of organic semiconductors in light-emitting diodes and solar cells, as well as spintronic applications relying on organic magnetoresistance. A mechanism for triplet excited state generation in such systems is by recombination of electron-hole pairs. However, the exact charge recombination mechanism, whether geminate or nongeminate and whether it involves spin-state mixing is not well understood. In this work, the dynamics of free charge separation competing with recombination to polymer triplet states is studied in two closely related polymer-fullerene blends with differing polymer fluorination and photovoltaic performance. Using time-resolved laser spectroscopic techniques and quantum chemical calculations, we show that lower charge separation in the fluorinated system is associated with the formation of bound electron-hole pairs, which undergo spin-state mixing on the nanosecond timescale and subsequent geminate recombination to triplet excitons. We find that these bound electron-hole pairs can be dissociated by electric fields.

  13. Polaron pair mediated triplet generation in polymer/fullerene blends

    KAUST Repository

    Dimitrov, Stoichko D.

    2015-03-04

    Electron spin is a key consideration for the function of organic semiconductors in light-emitting diodes and solar cells, as well as spintronic applications relying on organic magnetoresistance. A mechanism for triplet excited state generation in such systems is by recombination of electron-hole pairs. However, the exact charge recombination mechanism, whether geminate or nongeminate and whether it involves spin-state mixing is not well understood. In this work, the dynamics of free charge separation competing with recombination to polymer triplet states is studied in two closely related polymer-fullerene blends with differing polymer fluorination and photovoltaic performance. Using time-resolved laser spectroscopic techniques and quantum chemical calculations, we show that lower charge separation in the fluorinated system is associated with the formation of bound electron-hole pairs, which undergo spin-state mixing on the nanosecond timescale and subsequent geminate recombination to triplet excitons. We find that these bound electron-hole pairs can be dissociated by electric fields.

  14. Lattice gauge theory approach to quantum chromodynamics

    International Nuclear Information System (INIS)

    Kogut, J.B.

    1983-01-01

    The author reviews in a pedagogical fashion some of the recent developments in lattice quantum chromodynamics. This review emphasizes explicit examples and illustrations rather than general proofs and analyses. It begins with a discussion of the heavy-quark potential in continuum quantum chromodynamics. Asymptotic freedom and renormalization-group improved perturbation theory are discussed. A simple dielectric model of confinement is considered as an intuitive guide to the vacuum of non-Abelian gauge theories. Next, the Euclidean form of lattice gauge theory is introduced, and an assortment of calculational methods are reviewed. These include high-temperature expansions, duality, Monte Carlo computer simulations, and weak coupling expansions. A #betta#-parameter calculation for asymptotically free-spin models is presented. The Hamiltonian formulation of lattice gauge theory is presented and is illustrated in the context of flux tube dynamics. Roughening transitions, Casimir forces, and the restoration of rotational symmetry are discussed. Mechanisms of confinement in lattice theories are illustrated in the two-dimensional electrodynamics of the planar model and the U(1) gauge theory in four dimensions. Generalized actions for SU(2) gauge theories and the relevance of monopoles and strings to crossover phenomena are considered. A brief discussion of the continuity of fields and topologial charge in asymptotically free lattice models is presented. The final major topic of this review concerns lattice fermions. The species doubling problem and its relation to chiral symmetry are illustrated. Staggered Euclidean fermion methods are discussed in detail, with an emphasis on species counting, remnants of chiral symmetry, Block spin variables, and the axial anomaly. Numerical methods for including fermions in computer simulations are considered. Jacobi and Gauss-Siedel inversion methods to obtain the fermion propagator in a background gauge field are reviewed

  15. Charge carrier dynamics in PMMA-LiClO4 based polymer electrolytes plasticized with different plasticizers

    Science.gov (United States)

    Pal, P.; Ghosh, A.

    2017-07-01

    We have studied the charge carrier dynamics in poly(methylmethacrylate)-LiClO4 polymer electrolytes plasticized with different plasticizers such as ethylene carbonate (EC), propylene carbonate (PC), polyethylene glycol (PEG), and dimethyl carbonate (DMC). We have measured the broadband complex conductivity spectra of these electrolytes in the frequency range of 0.01 Hz-3 GHz and in the temperature range of 203 K-363 K and analyzed the conductivity spectra in the framework of the random barrier model by taking into account the contribution of the electrode polarization observed at low frequencies and/or at high temperatures. It is observed that the temperature dependences of the ionic conductivity and relaxation time follow the Vogel-Tammann-Fulcher relation for all plasticized electrolytes. We have also performed the scaling of the conductivity spectra, which indicates that the charge carrier dynamics is almost independent of temperature and plasticizers in a limited frequency range. The existence of nearly constant loss in these electrolytes has been observed at low temperatures and/or high frequencies. We have studied the dielectric relaxation in these electrolytes using electric modulus formalism and obtained the stretched exponent and the decay function. We have observed less cooperative ion dynamics in electrolytes plasticized with DMC compared to electrolytes plasticized with EC, PC, and PEG.

  16. Analytic approximations to hamiltonian lattice field theories. Pt. 2

    International Nuclear Information System (INIS)

    Surany, P.

    1983-01-01

    It is shown that at weak coupling physical quantities in hamiltonian U(1) lattice gauge (or global symmetric) theories of arbitrary dimension are provided as expectation values in a d - 1 dimensional lagrangian Z(2) gauge (or spin) theory with calculable long-range interactions. Confinement and the existence of a magnetic mass gap are equivalent to the existence of infinite-range plaquette-plaquette (or link-link) correlations in the spin field. The existence of infinite range correlations is simply related to the dimension of the lattice and the transformation property of the order parameter. As expected, only the d = 2 + 1 U(1) gauge theory confines electric charges at all non-vanishing coupling. (orig.)

  17. Improper ferroelectric polarization in a perovskite driven by intersite charge transfer and ordering

    Science.gov (United States)

    Chen, Wei-Tin; Wang, Chin-Wei; Wu, Hung-Cheng; Chou, Fang-Cheng; Yang, Hung-Duen; Simonov, Arkadiy; Senn, M. S.

    2018-04-01

    It is of great interest to design and make materials in which ferroelectric polarization is coupled to other order parameters such as lattice, magnetic, and electronic instabilities. Such materials will be invaluable in next-generation data storage devices. Recently, remarkable progress has been made in understanding improper ferroelectric coupling mechanisms that arise from lattice and magnetic instabilities. However, although theoretically predicted, a compact lattice coupling between electronic and ferroelectric (polar) instabilities has yet to be realized. Here we report detailed crystallographic studies of a perovskite HgAMn3A'Mn4BO12 that is found to exhibit a polar ground state on account of such couplings that arise from charge and orbital ordering on both the A'- and B-sites, which are themselves driven by a highly unusual MnA '-MnB intersite charge transfer. The inherent coupling of polar, charge, orbital, and hence magnetic degrees of freedom make this a system of great fundamental interest, and demonstrating ferroelectric switching in this and a host of recently reported hybrid improper ferroelectrics remains a substantial challenge.

  18. Suppressive effects of a polymer sodium silicate solution on ...

    African Journals Online (AJOL)

    Mohsen

    2015-10-21

    Oct 21, 2015 ... suppressive effects of sodium silicate in the polymer form were confirmed against powdery mildew and ... crops (such as rice) controls diseases and could reduce ... negative charge and sodium ions with a positive charge.

  19. Film packed lithium-ion battery with polymer stabilizer

    International Nuclear Information System (INIS)

    Satoh, Masaharu; Nakahara, Kentaro

    2004-01-01

    The 1600 mAh class of film packed lithium-ion battery has been fabricated with the polymer stabilizer. The adhesive polymer covered with fluorinated polymer beads enables to penetrate into the prismatically wounded jerry-roll layers and connects the electrode layers and separator film. The battery demonstrates the improved properties after repeating the charge and discharge processes and should be useful for the various electronics equipment such as notebook type computer

  20. Reactive ion etching of polymer materials for an energy harvesting device

    DEFF Research Database (Denmark)

    Wang, Fei; Bertelsen, Christian Vinther; Skands, Gustav

    2012-01-01

    In this paper, we have demonstrated deep reactive ion etching (RIE) of two MEMS compatible polymer materials CYTOP and TOPAS, which may be useful for energy harvesting devices. The CYTOP polymer was patterned and used as the electret for the following corona charging while the TOPAS polymer...

  1. Controlling charge injection in organic electronic devices using self-assembled monolayers

    Energy Technology Data Exchange (ETDEWEB)

    Campbell, I.H.; Kress, J.D.; Martin, R.L.; Smith, D.L. [Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States); Barashkov, N.N.; Ferraris, J.P. [The University of Texas at Dallas, Richardson, Texas 75083 (United States)

    1997-12-01

    We demonstrate control and improvement of charge injection in organic electronic devices by utilizing self-assembled monolayers (SAMs) to manipulate the Schottky energy barrier between a metal electrode and the organic electronic material. Hole injection from Cu electrodes into the electroluminescent conjugated polymer poly[2-methoxy,5-(2{sup {prime}}-ethyl-hexyloxy)-1,4-phenylene vinylene] was varied by using two conjugated-thiol based SAMs. The chemically modified electrodes were incorporated in organic diode structures and changes in the metal/polymer Schottky energy barriers and current{endash}voltage characteristics were measured. Decreasing (increasing) the Schottky energy barrier improves (degrades) charge injection into the polymer. {copyright} {ital 1997 American Institute of Physics.}

  2. Side Chain Engineering in Solution-Processable Conjugated Polymers

    KAUST Repository

    Mei, Jianguo

    2014-01-14

    Side chains in conjugated polymers have been primarily utilized as solubilizing groups. However, these side chains have roles that are far beyond. We advocate using side chain engineering to tune a polymer\\'s physical properties, including absorption, emission, energy level, molecular packing, and charge transport. To date, numerous flexible substituents suitable for constructing side chains have been reported. In this Perspective article, we advocate that the side chain engineering approach can advance better designs for next-generation conjugated polymers. © 2013 American Chemical Society.

  3. All-Polymer Solar Cell Performance Optimized via Systematic Molecular Weight Tuning of Both Donor and Acceptor Polymers.

    Science.gov (United States)

    Zhou, Nanjia; Dudnik, Alexander S; Li, Ting I N G; Manley, Eric F; Aldrich, Thomas J; Guo, Peijun; Liao, Hsueh-Chung; Chen, Zhihua; Chen, Lin X; Chang, Robert P H; Facchetti, Antonio; Olvera de la Cruz, Monica; Marks, Tobin J

    2016-02-03

    The influence of the number-average molecular weight (Mn) on the blend film morphology and photovoltaic performance of all-polymer solar cells (APSCs) fabricated with the donor polymer poly[5-(2-hexyldodecyl)-1,3-thieno[3,4-c]pyrrole-4,6-dione-alt-5,5-(2,5-bis(3-dodecylthiophen-2-yl)thiophene)] (PTPD3T) and acceptor polymer poly{[N,N'-bis(2-octyldodecyl)naphthalene-1,4,5,8-bis(dicarboximide)-2,6-diyl]-alt-5,5'-(2,2'-bithiophene)} (P(NDI2OD-T2); N2200) is systematically investigated. The Mn effect analysis of both PTPD3T and N2200 is enabled by implementing a polymerization strategy which produces conjugated polymers with tunable Mns. Experimental and coarse-grain modeling results reveal that systematic Mn variation greatly influences both intrachain and interchain interactions and ultimately the degree of phase separation and morphology evolution. Specifically, increasing Mn for both polymers shrinks blend film domain sizes and enhances donor-acceptor polymer-polymer interfacial areas, affording increased short-circuit current densities (Jsc). However, the greater disorder and intermixed feature proliferation accompanying increasing Mn promotes charge carrier recombination, reducing cell fill factors (FF). The optimized photoactive layers exhibit well-balanced exciton dissociation and charge transport characteristics, ultimately providing solar cells with a 2-fold PCE enhancement versus devices with nonoptimal Mns. Overall, it is shown that proper and precise tuning of both donor and acceptor polymer Mns is critical for optimizing APSC performance. In contrast to reports where maximum power conversion efficiencies (PCEs) are achieved for the highest Mns, the present two-dimensional Mn optimization matrix strategy locates a PCE "sweet spot" at intermediate Mns of both donor and acceptor polymers. This study provides synthetic methodologies to predictably access conjugated polymers with desired Mn and highlights the importance of optimizing Mn for both polymer

  4. Leading-order hadronic contribution to g-2 from lattice QCD

    Energy Technology Data Exchange (ETDEWEB)

    Renner, Dru B.; Jansen, Karl [Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany). John von Neumann-Inst. fuer Computing NIC; Feng, Xu [Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany). John von Neumann-Inst. fuer Computing NIC; Muenster Univ. (Germany). Inst. fuer Theoretische Physik; Petschlies, Marcus [Humboldt-Universitaet, Berlin (Germany). Inst. fuer Physik

    2011-03-15

    We calculate the leading-order hadronic correction to the anomalous magnetic moments of each of the three charged leptons in the Standard Model: the electron, muon and tau. Working in two-flavor lattice QCD, we address essentially all sources of systematic error: lattice artifacts, finite-size effects, quark-mass extrapolation, momentum extrapolation and disconnected diagrams. The most significant remaining systematic error, the exclusion of the strange and charm quark contributions, is addressed in our four-flavor calculation. We achieve a statistical accuracy of 2% or better for the physical values for each of the three leptons and the systematic errors are at most comparable. (orig.)

  5. Role of mesoscopic morphology in charge transport of doped ...

    Indian Academy of Sciences (India)

    In doped polyaniline (PANI), the charge transport properties are determined by mesoscopic morphology, which in turn is controlled by the molecular recognition interactions among polymer chain, dopant and solvent. Molecular recognition plays a significant role in chain conformation and charge delocalization.

  6. Investigating the topological structure of quenched lattice QCD with overlap fermions using a multi-probing approximation

    Science.gov (United States)

    Zou, You-Hao; Zhang, Jian-Bo; Xiong, Guang-Yi; Chen, Ying; Liu, Chuan; Liu, Yu-Bin; Ma, Jian-Ping

    2017-10-01

    The topological charge density and topological susceptibility are determined by a multi-probing approximation using overlap fermions in quenched SU(3) gauge theory. Then we investigate the topological structure of the quenched QCD vacuum, and compare it with results from the all-scale topological density. The results are consistent. Random permuted topological charge density is used to check whether these structures represent underlying ordered properties. The pseudoscalar glueball mass is extracted from the two-point correlation function of the topological charge density. We study 3 ensembles of different lattice spacing a with the same lattice volume 163×32. The results are compatible with the results of all-scale topological charge density, and the topological structures revealed by multi-probing are much closer to all-scale topological charge density than those from eigenmode expansion. Supported by National Natural Science Foundation of China (NSFC) (11335001, 11275169, 11075167), It is also supported in part by the DFG and the NSFC (11261130311) through funds provided to the Sino-German CRC 110 "Symmetries and the Emergence of Structure in QCD". This work was also funded in part by National Basic Research Program of China (973 Program) (2015CB856700)

  7. Colloids from oppositely charged polymers: reversibility and surface activity

    NARCIS (Netherlands)

    Hofs, P.S.

    2009-01-01

    The research described in this thesis concerns the formation, solution properties, and adsorption of polyelectrolyte complexes composed of at least one diblock copolymer with a neutral and a charged block and either an oppositely charged homopolyelectrolyte or a diblock copolymer, with a neutral

  8. Space charge tracking code for a synchrotron accelerator

    Energy Technology Data Exchange (ETDEWEB)

    Ottinger, M.B.; Tajima, T. [Univ. of Texas, Austin, TX (United States); Hiramoto, K. [Hitachi Ltd., Hitachi, Ibaraki (Japan). Hitachi Research Lab.

    1997-06-01

    An algorithm has been developed to compute particle tracking, including self-consistent space charge effects for synchrotron accelerators. In low-energy synchrotrons space charge plays a central role in enhancing emittance of the beam. The space charge effects are modeled by mutually interacting (through the Coulombic force) N cylindrical particles (2-{1/2}-dimensional dynamics) whose axis is in the direction of the equilibrium particle flow. On the other hand, their interaction with synchrotron lattice magnets is treated with the thin-lens approximation and in a fully 3-dimensional way. Since the existing method to treat space charge fully self-consistently involved 3-D space charge effect computation, the present method allows far more realistic physical parameters and runs in far shorter time (about 1/20). Some examples on space charge induced instabilities are presented.

  9. Lattice QCD

    International Nuclear Information System (INIS)

    Hasenfratz, P.

    1983-01-01

    The author presents a general introduction to lattice gauge theories and discusses non-perturbative methods in the gauge sector. He then shows how the lattice works in obtaining the string tension in SU(2). Lattice QCD at finite physical temperature is discussed. Universality tests in SU(2) lattice QCD are presented. SU(3) pure gauge theory is briefly dealt with. Finally, fermions on the lattice are considered. (Auth.)

  10. Effect of the Linker in Terephthalate-Functionalized Conducting Redox Polymers

    International Nuclear Information System (INIS)

    Yang, Li; Huang, Xiao; Gogoll, Adolf; Strømme, Maria; Sjödin, Martin

    2016-01-01

    The combination of high capacity redox active pendent groups and conducting polymers, realized in conducting redox polymers (CRPs), provides materials with high charge storage capacity that are electronically conducting which makes CRPs attractive for electrical energy storage applications. In this report, six polythiophene and poly(3,4-ethylenedioxythiophene)(PEDOT)-based CRPs with a diethyl terephthalate unit covalently bound to the polymer chain by various linkers have been synthesized and characterized electrochemically. The effects of the choice of polymer backbone and of the nature of the link on the electrochemistry, and in particular the cycling stability of these polymers, are discussed. All CRPs show both the doping of the polymer backbone as well as the redox behavior of the pendent groups and the redox potential of the pendent groups in the CRPs is close to that of corresponding monomer, indicating insignificant interaction between the pendant and the polymer backbone. While all CRPs show various degrees of charge decay upon electrochemical redox conversion, the PEDOT-based CRPs show significantly improved stability compared to the polythiophene counterparts. Moreover, we show that by the right choice of link the cycling stability of diethyl terephthalate substituted PEDOT-based CRPs can be significantly improved.

  11. Pyridine Based Polymer Light-Emitting Devices

    National Research Council Canada - National Science Library

    Wang, Y

    1997-01-01

    ...) as a hole transporting/electron blocking layer. This improves the device efficiency and brightness significantly due to the charge confinement and exciplex emission at the PVK/emitting polymer interface...

  12. The nucleon axial charge in full lattice QCD

    International Nuclear Information System (INIS)

    Edwards, R.G.; Richards, D.G.; Fleming, G.T.; Haegler, P.; Technische Univ. Muenchen, Garching; Negele, J.W.; Pochinsky, A.V.; Orginos, K.; College of William and Mary, Williamsburg, VA; Renner, D.B.; Schroers, W.

    2005-10-01

    The nucleon axial charge is calculated as a function of the pion mass in full QCD. Using domain wall valence quarks and improved staggered sea quarks, we present the first calculation with pion masses as light as 354 MeV and volumes as large as (3.5 fm) 3 . We show that finite volume effects are small for our volumes and that a constrained fit based on finite volume chiral perturbation theory agrees with experiment within 7% statistical errors. (orig.)

  13. Film packed lithium-ion battery with polymer stabilizer

    Energy Technology Data Exchange (ETDEWEB)

    Satoh, Masaharu; Nakahara, Kentaro [NEC Corp., Environment and Material Research Labs., Kawasaki, Kanagawa (Japan)

    2004-11-30

    The 1600 mAh class of film packed lithium-ion battery has been fabricated with the polymer stabilizer. The adhesive polymer covered with fluorinated polymer beads enables to penetrate into the prismatically wound jerry-roll layers and connects the electrode layers and separator film. The battery demonstrates the improved properties after repeating the charge and discharge processes and should be useful for the various electronic equipment such as notebook type computers. (Author)

  14. New polymer lithium secondary batteries based on ORMOCER (R) electrolytes-inorganic-organic polymers

    DEFF Research Database (Denmark)

    Popall, M.; Buestrich, R.; Semrau, G.

    2001-01-01

    Based on new plasticized inorganic-organic polymer electrolytes CM. Popall, M. Andrei, J. Kappel, J. Kron, K. Olma, B. Olsowski,'ORMOCERs as Inorganic-organic Electrolytes for New Solid State Lithium Batteries and Supercapacitors', Electrochim. Acta 43 (1998) 1155] new flexible foil-batteries...... electrolyte, typical for polymer electrolytes. Cycling tests (more than 900 cycles) proved that the unplasticized electrolyte can act as binder in composite cathodes of lithium secondary batteries [2]. Charge/discharge cycles of complete batteries like (Cu/active carbon/ORMOCER(R)/LiCoO2/Al) with an ORMOCER......(R) as separator electrolyte were measured. The voltage drop of these batteries is very similar to cells with standard liquid electrolytes and the efficiency is close to 100%. Cycling the batteries with a current density of 0.25 mA cm(-2) between the voltage limits of 3.1 and 4.1 V results in a charge...

  15. Femtosecond Pump-Push-Probe and Pump-Dump-Probe Spectroscopy of Conjugated Polymers: New Insight and Opportunities.

    Science.gov (United States)

    Kee, Tak W

    2014-09-18

    Conjugated polymers are an important class of soft materials that exhibit a wide range of applications. The excited states of conjugated polymers, often referred to as excitons, can either deactivate to yield the ground state or dissociate in the presence of an electron acceptor to form charge carriers. These interesting properties give rise to their luminescence and the photovoltaic effect. Femtosecond spectroscopy is a crucial tool for studying conjugated polymers. Recently, more elaborate experimental configurations utilizing three optical pulses, namely, pump-push-probe and pump-dump-probe, have been employed to investigate the properties of excitons and charge-transfer states of conjugated polymers. These studies have revealed new insight into femtosecond torsional relaxation and detrapping of bound charge pairs of conjugated polymers. This Perspective highlights (1) the recent achievements by several research groups in using pump-push-probe and pump-dump-probe spectroscopy to study conjugated polymers and (2) future opportunities and potential challenges of these techniques.

  16. Topological color codes and two-body quantum lattice Hamiltonians

    Science.gov (United States)

    Kargarian, M.; Bombin, H.; Martin-Delgado, M. A.

    2010-02-01

    Topological color codes are among the stabilizer codes with remarkable properties from the quantum information perspective. In this paper, we construct a lattice, the so-called ruby lattice, with coordination number 4 governed by a two-body Hamiltonian. In a particular regime of coupling constants, in a strong coupling limit, degenerate perturbation theory implies that the low-energy spectrum of the model can be described by a many-body effective Hamiltonian, which encodes the color code as its ground state subspace. Ground state subspace corresponds to a vortex-free sector. The gauge symmetry Z2×Z2 of the color code could already be realized by identifying three distinct plaquette operators on the ruby lattice. All plaquette operators commute with each other and with the Hamiltonian being integrals of motion. Plaquettes are extended to closed strings or string-net structures. Non-contractible closed strings winding the space commute with Hamiltonian but not always with each other. This gives rise to exact topological degeneracy of the model. A connection to 2-colexes can be established via the coloring of the strings. We discuss it at the non-perturbative level. The particular structure of the two-body Hamiltonian provides a fruitful interpretation in terms of mapping onto bosons coupled to effective spins. We show that high-energy excitations of the model have fermionic statistics. They form three families of high-energy excitations each of one color. Furthermore, we show that they belong to a particular family of topological charges. The emergence of invisible charges is related to the string-net structure of the model. The emerging fermions are coupled to nontrivial gauge fields. We show that for particular 2-colexes, the fermions can see the background fluxes in the ground state. Also, we use the Jordan-Wigner transformation in order to test the integrability of the model via introducing Majorana fermions. The four-valent structure of the lattice prevents the

  17. A Thieno[2,3-b]pyridine-Flanked Diketopyrrolopyrrole Polymer as an n-Type Polymer Semiconductor for All-Polymer Solar Cells and Organic Field-Effect Transistors

    KAUST Repository

    Chen, Hung-Yang

    2017-12-28

    A novel fused heterocycle-flanked diketopyrrolopyrrole (DPP) monomer, thieno[2,3-b]pyridine diketopyrrolopyrrole (TPDPP), was designed and synthesized. When copolymerized with 3,4-difluorothiophene using Stille coupling polymerization, the new polymer pTPDPP-TF possesses a highly planar conjugated polymer backbone due to the fused thieno[2,3-b]pyridine flanking unit that effectively alleviates the steric hindrance with both the central DPP core and the 3,4-difluorothiophene repeat unit. This new polymer exhibits a high electron affinity (EA) of −4.1 eV and was successfully utilized as an n-type polymer semiconductor for applications in organic field-effect transistors (OFETs) and all polymer solar cells. A promising n-type charge carrier mobility of 0.1 cm2 V–1 s–1 was obtained in bottom-contact, top-gate OFETs, and a power conversion efficiency (PCE) of 2.72% with a high open-circuit voltage (VOC) of 1.04 V was achieved for all polymer solar cells using PTB7-Th as the polymer donor.

  18. A Thieno[2,3-b]pyridine-Flanked Diketopyrrolopyrrole Polymer as an n-Type Polymer Semiconductor for All-Polymer Solar Cells and Organic Field-Effect Transistors

    KAUST Repository

    Chen, Hung-Yang; Nikolka, Mark; Wadsworth, Andrew; Yue, Wan; Onwubiko, Ada; Xiao, Mingfei; White, Andrew J. P.; Baran, Derya; Sirringhaus, Henning; McCulloch, Iain

    2017-01-01

    A novel fused heterocycle-flanked diketopyrrolopyrrole (DPP) monomer, thieno[2,3-b]pyridine diketopyrrolopyrrole (TPDPP), was designed and synthesized. When copolymerized with 3,4-difluorothiophene using Stille coupling polymerization, the new polymer pTPDPP-TF possesses a highly planar conjugated polymer backbone due to the fused thieno[2,3-b]pyridine flanking unit that effectively alleviates the steric hindrance with both the central DPP core and the 3,4-difluorothiophene repeat unit. This new polymer exhibits a high electron affinity (EA) of −4.1 eV and was successfully utilized as an n-type polymer semiconductor for applications in organic field-effect transistors (OFETs) and all polymer solar cells. A promising n-type charge carrier mobility of 0.1 cm2 V–1 s–1 was obtained in bottom-contact, top-gate OFETs, and a power conversion efficiency (PCE) of 2.72% with a high open-circuit voltage (VOC) of 1.04 V was achieved for all polymer solar cells using PTB7-Th as the polymer donor.

  19. High resolution optical spectroscopy of air-induced electrical instabilities in n-type polymer semiconductors.

    Science.gov (United States)

    Di Pietro, Riccardo; Sirringhaus, Henning

    2012-07-03

    We use high-resolution charge-accumulation optical spectroscopy to measure charge accumulation in the channel of an n-type organic field-effect transistor. We monitor the degradation of device performance in air, correlate the onset voltage shift with the reduction of charge accumulated in the polymer semiconductor, and explain the results in view of the redox reaction between the polymer, water and oxygen in the accumulation layer. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  20. Polymers at interfaces and in colloidal dispersions.

    Science.gov (United States)

    Fleer, Gerard J

    2010-09-15

    This review is an extended version of the Overbeek lecture 2009, given at the occasion of the 23rd Conference of ECIS (European Colloid and Interface Society) in Antalya, where I received the fifth Overbeek Gold Medal awarded by ECIS. I first summarize the basics of numerical SF-SCF: the Scheutjens-Fleer version of Self-Consistent-Field theory for inhomogeneous systems, including polymer adsorption and depletion. The conformational statistics are taken from the (non-SCF) DiMarzio-Rubin lattice model for homopolymer adsorption, which enumerates the conformational details exactly by a discrete propagator for the endpoint distribution but does not account for polymer-solvent interaction and for the volume-filling constraint. SF-SCF corrects for this by adjusting the field such that it becomes self-consistent. The model can be generalized to more complex systems: polydispersity, brushes, random and block copolymers, polyelectrolytes, branching, surfactants, micelles, membranes, vesicles, wetting, etc. On a mean-field level the results are exact; the disadvantage is that only numerical data are obtained. Extensions to excluded-volume polymers are in progress. Analytical approximations for simple systems are based upon solving the Edwards diffusion equation. This equation is the continuum variant of the lattice propagator, but ignores the finite segment size (analogous to the Poisson-Boltzmann equation without a Stern layer). By using the discrete propagator for segments next to the surface as the boundary condition in the continuum model, the finite segment size can be introduced into the continuum description, like the ion size in the Stern-Poisson-Boltzmann model. In most cases a ground-state approximation is needed to find analytical solutions. In this way realistic analytical approximations for simple cases can be found, including depletion effects that occur in mixtures of colloids plus non-adsorbing polymers. In the final part of this review I discuss a

  1. Single-Particle Quantum Dynamics in a Magnetic Lattice

    Energy Technology Data Exchange (ETDEWEB)

    Venturini, Marco

    2001-02-01

    We study the quantum dynamics of a spinless charged-particle propagating through a magnetic lattice in a transport line or storage ring. Starting from the Klein-Gordon equation and by applying the paraxial approximation, we derive a Schroedinger-like equation for the betatron motion. A suitable unitary transformation reduces the problem to that of a simple harmonic oscillator. As a result we are able to find an explicit expression for the particle wavefunction.

  2. Redox-active porous coordination polymer based on trinuclear pivalate: Temperature-dependent crystal rearrangement and redox-behavior

    Energy Technology Data Exchange (ETDEWEB)

    Lytvynenko, Anton S. [L.V. Pisarzhevskii Institute of Physical Chemistry, National Academy of Sciences of Ukraine, Prospekt Nauki 31, Kiev 03028 (Ukraine); Kiskin, Mikhail A., E-mail: mkiskin@igic.ras.ru [N.S. Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, Leninsky Prospect 31, GSP-1, 119991 Moscow (Russian Federation); Dorofeeva, Victoria N.; Mishura, Andrey M.; Titov, Vladimir E.; Kolotilov, Sergey V. [L.V. Pisarzhevskii Institute of Physical Chemistry, National Academy of Sciences of Ukraine, Prospekt Nauki 31, Kiev 03028 (Ukraine); Eremenko, Igor L.; Novotortsev, Vladimir M. [N.S. Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, Leninsky Prospect 31, GSP-1, 119991 Moscow (Russian Federation)

    2015-03-15

    Linking of trinuclear pivalate Fe{sub 2}NiO(Piv){sub 6} (Piv=O{sub 2}CC(CH{sub 3}){sub 3}) by 2,6-bis(4-pyridyl)-4-(1-naphthyl)pyridine (L) resulted in formation of 1D-porous coordination polymer Fe{sub 2}NiO(Piv){sub 6}(L)·Solv, which was characterized in two forms: DMSO solvate Fe{sub 2}NiO(Piv){sub 6}(L)(DMSO)·2.5DMSO (1) or water solvate Fe{sub 2}NiO(Piv){sub 6}(L)(H{sub 2}O) (2). X-ray structure of 1 was determined. Crystal lattice of 1 at 160 K contained open channels, filled by captured solvent, while temperature growth to 296 K led to the crystal lattice rearrangement and formation of closed voids. Redox-behavior of 2 was studied by cyclic voltammetry for a solid compound, deposited on glassy-carbon electrode. Redox-activity of L preserved upon incorporation in the coordination polymer. The presence of pores in desolvated sample Fe{sub 2}NiO(Piv){sub 6}(L) was confirmed by the measurements of N{sub 2} and H{sub 2} adsorption at 77 K. Potential barriers of the different molecules diffusion through pores were estimated by the means of molecular mechanics. - Graphical abstract: Redox-behavior of 1D-porous coordination polymer Fe{sub 2}NiO(Piv){sub 6}(L)(H{sub 2}O) was studied by cyclic voltammetry in thin film, deposited on glassy-carbon electrode. Redox-activity of L preserved upon incorporation in the coordination polymer. Potential barriers of different molecules diffusion through pores were estimated by the means of molecular mechanics. - Highlights: • Porous 1D coordination polymer was synthesized. • Temperature growth led to pores closing due to crystal lattice rearrangement. • Redox-activity of ligand preserved upon incorporation into coordination polymer. • Redox-properties of solid coordination polymer were studied in thin film. • Diffusion barriers were evaluated by molecular mechanics.

  3. Fabrication of Al2O3 Nano-Structure Functional Film on a Cellulose Insulation Polymer Surface and Its Space Charge Suppression Effect

    Directory of Open Access Journals (Sweden)

    Jian Hao

    2017-10-01

    Full Text Available Cellulose insulation polymer (paper/pressboard has been widely used in high voltage direct current (HVDC transformers. One of the most challenging issues in the insulation material used for HVDC equipment is the space charge accumulation. Effective ways to suppress the space charge injection/accumulation in insulation material is currently a popular research topic. In this study, an aluminium oxide functional film was deposited on a cellulose insulation pressboard surface using reactive radio frequency (RF magnetron sputtering. The sputtered thin film was characterized by the scanning electron microscopy/energy dispersive spectrometer (SEM/EDS, X-ray photoelectron spectroscopy (XPS, and X-ray diffraction (XRD. The influence of the deposited functional film on the dielectric properties and the space charge injection/accumulation behaviour was investigated. A preliminary exploration of the space charge suppression effect is discussed. SEM/EDS, XPS, and XRD results show that the nano-structured Al2O3 film with amorphous phase was successfully fabricated onto the fibre surface. The cellulose insulation pressboard surface sputtered by Al2O3 film has lower permittivity, conductivity, and dissipation factor values in the lower frequency (<103 Hz region. The oil-impregnated sputtered pressboard presents an apparent space-charge suppression effect. Compared with the pressboard sputtered with Al2O3 film for 90 min, the pressboard sputtered with Al2O3 film for 60 min had a better space charge suppression effect. Ultra-small Al2O3 particles (<10 nm grew on the surface of the larger nanoparticles. The nano-structured Al2O3 film sputtered on the fibre surface could act as a functional barrier layer for suppression of the charge injection and accumulation. This study offers a new perspective in favour of the application of insulation pressboard with a nano-structured function surface against space charge injection/accumulation in HVDC equipment.

  4. Canonical simulations with worldlines: An exploratory study in ϕ24 lattice field theory

    Science.gov (United States)

    Orasch, Oliver; Gattringer, Christof

    2018-01-01

    In this paper, we explore the perspectives for canonical simulations in the worldline formulation of a lattice field theory. Using the charged ϕ4 field in two dimensions as an example, we present the details of the canonical formulation based on worldlines and outline the algorithmic strategies for canonical worldline simulations. We discuss the steps for converting the data from the canonical approach to the grand canonical picture which we use for cross-checking our results. The canonical approach presented here can easily be generalized to other lattice field theories with a worldline representation.

  5. Spray-coated carbon nanotube carpets for creeping reduction of conducting polymer based artificial muscles

    Science.gov (United States)

    Simaite, Aiva; Delagarde, Aude; Tondu, Bertrand; Souères, Philippe; Flahaut, Emmanuel; Bergaud, Christian

    2017-01-01

    During cyclic actuation, conducting polymer based artificial muscles are often creeping from the initial movement range. One of the likely reasons of such behaviour is unbalanced charging during conducting polymer oxidation and reduction. To improve the actuation reversibility and subsequently the long time performance of ionic actuators, we suggest using spray-coated carbon nanotube (CNT) carpets on the surface of the conducting polymer electrodes. We show that carbon nanotubes facilitate a conducting polymer redox reaction and improve its reversibility. Consequently, in the long term, charge accumulation in the polymer film is avoided leading to a significantly improved lifetime performance during cycling actuation. To our knowledge, it is the first time a simple solution to an actuator creeping problem has been suggested.

  6. Relaxation model of radiation-induced conductivity in polymers

    Science.gov (United States)

    Zhutayeva, Yu. R.; Khatipov, S. A.

    1999-05-01

    The paper suggests a relaxation model of radiation-induced conductivity (RIC) in polymers. According to the model, the transfer of charges generated in the polymer volume by ionizing radiation takes place with the participation of molecular relaxation processes. The mechanism of electron transport consists in the transfer of the charge directly between traps when they draw close to one another due to the rotation of macromolecule segments. The numerical solutions of the corresponding kinetic equations for different distribution functions Q( τ) of the times of molecular relaxation and for different functions of the probability P( τ, τ') of charge transfer in the `overlapping' regions of the diffusion spheres of the segments are analyzed. The relaxation model provides an explanation of the non-Arrhenius behavior of the RIC temperature dependence, the power dependence of RIC on the dose rate with a power index in the interval 0.5-1.0, the appearance of maxima in the curves of the RIC temporal dependence and their irreversible character in the region of large dose rates (more than 1 Gy/s). The model can be used for interpreting polymer RIC in conditions of kinetic mobility of macromolecules.

  7. Dielectric spectroscopy of [P(NID2OD-T2)]n thin films: Effects of UV radiation on charge transport

    International Nuclear Information System (INIS)

    Sepulveda, Pablo I.; Rosado, Alexander O.; Pinto, Nicholas J.

    2014-01-01

    Poly[N,N′-bis(2-octyldodecyl)-naphthalene-1,4,5,8-bis(dicarboximide) -2,6-diyll-alt-5,5′-(2,2′-bithiophene)]-[P(ND12OD-T2)] n is a n-doped polymer that is stable in air. Low frequency (40 Hz–30 kHz) dielectric spectroscopy shows that the polymer impedance strength is reduced under ultra-violet (UV) radiation as a result of charge increase in the bulk polymer. Photo-excitation and the creation of electron-hole pairs and subsequent hole recombination with electron trapping species adsorbed by the polymer are suggested as possible doping mechanisms. The relaxation times were also faster in the presence of UV indicating multiple pathways for oscillating dipoles to relax. These results imply increased polymer conductance with corresponding enhancement of charge mobility due to reduced scattering in the presence of UV radiation. A thin film field effect transistor was fabricated using this polymer as the active material and characterized in the presence of UV radiation. As expected, the device exhibited n-type behavior with a charge mobility of 3.0 × 10 −3 cm 2 /V-s. Exposure to UV radiation increased the channel current, shifted the threshold voltage to more negative values and doubled the value of the mobility. These results are consistent with dielectric measurements and suggest an easy method of increasing device currents and charge mobility in this polymer via UV irradiation. - Highlights: • Ultra-violet (UV) radiation dopes the polymer. • The doping is n-type. • UV radiation enhances charge mobility without post polymer processing. • Dielectric spectroscopy and field effect transistor results are self-consistent

  8. Lattice-induced nonadiabatic frequency shifts in optical lattice clocks

    International Nuclear Information System (INIS)

    Beloy, K.

    2010-01-01

    We consider the frequency shift in optical lattice clocks which arises from the coupling of the electronic motion to the atomic motion within the lattice. For the simplest of three-dimensional lattice geometries this coupling is shown to affect only clocks based on blue-detuned lattices. We have estimated the size of this shift for the prospective strontium lattice clock operating at the 390-nm blue-detuned magic wavelength. The resulting fractional frequency shift is found to be on the order of 10 -18 and is largely overshadowed by the electric quadrupole shift. For lattice clocks based on more complex geometries or other atomic systems, this shift could potentially be a limiting factor in clock accuracy.

  9. Dynamic space charge behaviour in polymeric DC cables

    DEFF Research Database (Denmark)

    Rasmussen, Claus Nygaard; Holbøll, Joachim; Henriksen, Mogens

    2002-01-01

    The use of extruded insulation for DC cables involves a risk of local electric field enhancement, caused by a space charge build-up within the dielectric. In this work, the theory of charge generation and transport in polymers is applied in a numerical computer model in order to predict...... the formation and transport of space charges in a polymeric dielectric. The model incorporates the processes of field assisted electron-hole pair generation from impurity atoms, trapping and charge injection at the electrodes. Its aim has been to study the field- and temperature dependent dynamic behaviour...

  10. Interactions between charged spherical macroions

    International Nuclear Information System (INIS)

    Stevens, M.J.; Falk, M.L.; Robbins, M.O.

    1996-01-01

    Monte Carlo (MC) simulations were used to study the screened interactions between charged spherical macroions surrounded by discrete counterions, and to test previous theories of screening. The simulations were performed in the primitive cell of the bcc lattice, and in the spherical Wigner endash Seitz cell that is commonly used in approximate calculations. We found that the Wigner endash Seitz approximation is valid even at high volume fractions φ and large macroion charges Z, because the macroion charge becomes strongly screened. Pressures calculated from Poisson endash Boltzmann theory and local density functional theory deviate from MC values as φ and Z increase, but continue to provide upper and lower bounds for the MC results. While Debye endash Hueckel (DH) theory fails badly when the bare charge is used, MC pressures can be fit with an effective DH charge, Z DH , that is nearly independent of volume fraction. As Z diverges, Z DH saturates at zψ max R m /λ, where z is the counterion charge, R m is the macroion radius, λ is the Bjerrum length, and ψ max is a constant of order 10. copyright 1996 American Institute of Physics

  11. The investigation of 1+1 dimensional lattice gauge theories with fermions, gauge bosons and scalar using Hamiltonian Monte-Carlo methods

    International Nuclear Information System (INIS)

    Ranft, J.

    1984-01-01

    Hamiltonian lattice models with fermions, gauge bosons and scalar fields are studied in 1+1 dimensions using the local Hamiltonian Monte-Carlo method. Results are presented for the massive Schwinger model with one and two flavors, for a model with interacting Higgs fields, fermions and gauge bosons, where fractionally charged solitons are found as free states of the lattice model, and for Wess-Zumino type models with restricted lattice supersymmetry, where examples for spontaneous breaking of supersymmetry are found

  12. Electrochemical synthesis and characterization of bilayers of poly(O-aminophenol/ polypyrrole/lignin composites for enhanced charge storage in supercapacitors

    Directory of Open Access Journals (Sweden)

    S. Admassie

    2016-02-01

    Full Text Available Using simple electrosynthesis methods a single and bilayer of conducting polymers, polypyrrole and poly(o-aminophenol with biopolymer lignin hybrid composites were formed on gold electrodes. The specific capacitance of the single polymer-lignin composite value of 400 F/g obtained from galvanostatic charge-discharge experiment at 1 A/g is improved to a value of 514 F/g in the bilayer polymer-lignin composite systems. The charge capacity is also improved from 61 mAh/g to 121 mAh/g by forming a bilayer of conducting polymers. Moreover, the charge retention during self-discharge is improved in the bilayer system. DOI: http://dx.doi.org/10.4314/bcse.v30i1.15

  13. Electroactive polymers for sensing

    Science.gov (United States)

    2016-01-01

    Electromechanical coupling in electroactive polymers (EAPs) has been widely applied for actuation and is also being increasingly investigated for sensing chemical and mechanical stimuli. EAPs are a unique class of materials, with low-moduli high-strain capabilities and the ability to conform to surfaces of different shapes. These features make them attractive for applications such as wearable sensors and interfacing with soft tissues. Here, we review the major types of EAPs and their sensing mechanisms. These are divided into two classes depending on the main type of charge carrier: ionic EAPs (such as conducting polymers and ionic polymer–metal composites) and electronic EAPs (such as dielectric elastomers, liquid-crystal polymers and piezoelectric polymers). This review is intended to serve as an introduction to the mechanisms of these materials and as a first step in material selection for both researchers and designers of flexible/bendable devices, biocompatible sensors or even robotic tactile sensing units. PMID:27499846

  14. Adaptive matching of the iota ring linear optics for space charge compensation

    Energy Technology Data Exchange (ETDEWEB)

    Romanov, A. [Fermilab; Bruhwiler, D. L. [RadiaSoft, Boulder; Cook, N. [RadiaSoft, Boulder; Hall, C. [RadiaSoft, Boulder

    2016-10-09

    Many present and future accelerators must operate with high intensity beams when distortions induced by space charge forces are among major limiting factors. Betatron tune depression of above approximately 0.1 per cell leads to significant distortions of linear optics. Many aspects of machine operation depend on proper relations between lattice functions and phase advances, and can be i proved with proper treatment of space charge effects. We implement an adaptive algorithm for linear lattice re matching with full account of space charge in the linear approximation for the case of Fermilab’s IOTA ring. The method is based on a search for initial second moments that give closed solution and, at the same predefined set of goals for emittances, beta functions, dispersions and phase advances at and between points of interest. Iterative singular value decomposition based technique is used to search for optimum by varying wide array of model parameters

  15. Carbon Redox-Polymer-Gel Hybrid Supercapacitors

    Science.gov (United States)

    Vlad, A.; Singh, N.; Melinte, S.; Gohy, J.-F.; Ajayan, P.M.

    2016-01-01

    Energy storage devices that provide high specific power without compromising on specific energy are highly desirable for many electric-powered applications. Here, we demonstrate that polymer organic radical gel materials support fast bulk-redox charge storage, commensurate to surface double layer ion exchange at carbon electrodes. When integrated with a carbon-based electrical double layer capacitor, nearly ideal electrode properties such as high electrical and ionic conductivity, fast bulk redox and surface charge storage as well as excellent cycling stability are attained. Such hybrid carbon redox-polymer-gel electrodes support unprecedented discharge rate of 1,000C with 50% of the nominal capacity delivered in less than 2 seconds. Devices made with such electrodes hold the potential for battery-scale energy storage while attaining supercapacitor-like power performances. PMID:26917470

  16. Polymers Containing Diphenylvinyl-Substituted Indole Rings as Charge-Transporting Materials for OLEDs

    Science.gov (United States)

    Grigalevicius, S.; Zostautiene, R.; Sipaviciute, D.; Stulpinaite, B.; Volyniuk, D.; Grazulevicius, J. V.; Liu, L.; Xie, Z.; Zhang, B.

    2016-02-01

    Monomers and polymers containing electronically isolated diphenylvinyl-substituted indole rings were synthesized and characterized by nuclear magnetic resonance (NMR) and mass spectroscopies as well as by gel permeation chromatography. The polymers represent amorphous materials with glass transition temperatures of 91-109°C and thermal decomposition starting above 307°C. Electron photoemission spectra of thin films of the synthesized polymers revealed ionization potentials of 5.54-5.58 eV. The synthesized polymers were tested as hole-transporting materials in simple electroluminescent organic light-emitting diode (OLED) devices with tris(quinolin-8-olato)aluminium (Alq3) as an emitter as well as an electron-transporting layer. A green OLED device containing a hole-transporting layer of poly[1-(2,3-epithiopropyl)-2-methyl-3-(2,2-diphenylvinyl)índole] exhibited the best overall performance with a driving voltage of 4.0 V, maximum photometric efficiency of 2.8 cd/A and maximum brightness of about 4200 cd/m2.

  17. Natural uranium lattice in heavy water

    International Nuclear Information System (INIS)

    Girard, Y.; Koechlin, J.C.; Moreau, J.; Naudet, R.

    1959-01-01

    A group of Laplacian determinations have been made under critical running conditions in a heavy water pile specially constructed to this end using either complete lattices or samples of lattices employing a two-zone method. The experimental equipment is briefly described: it has been devised to allow rapid modifications of the charge. The methods of measurement employed are also summarily described one operates either by flux charts in the case of lattices which are then used as references, or by progressive replacement of the bars by concentric rings and measurements of the reactivity. In this case, one attempts to obtain the difference between the material laplacian of the central unknown lattice and that of the reference lattice. The method has been specially develop ped to give precision. Results of Laplacian measurements for all these lattice types are presented, allowing the construction of a set of curves as a function of the separation. Various other effects have also been measured: the equivalent reactivity of a mm of water - anisotropy - temperature effect, etc. However in this first attack on the problem, the measurement of a large variety of Laplacian has been carried out, rather than careful measurements in particular cases. It is in this spirit that the interpretation of the results has been made. As a large number of very complex phenomena still escape the possibilities of the calculation, it is considered that a certain number of adjustments are necessary; now these can only give the desired efficiency in forecasting results if they refer to a sufficiently great number of experimental data. It is necessary then to connect the measurements closely on with the other whilst, at the same time, subdividing them according to logically deduced formulae. The principal source of trouble has been that of coherence. The rules governing the calculations employed in the interpretation of the data are given. In the first instance simple formula are used: first of

  18. Charge injection and transport in quantum confined and disordered systems

    NARCIS (Netherlands)

    Houtepen, A.J.

    2007-01-01

    Quantum dots and conducting polymers are modern semiconductors with a high potential for applications such as lasers, LEDs, displays, solar cells etc. These applications require the controlled addition of charge carriers into the material and knowledge of the details of charge transport. This thesis

  19. Quantum dot doped solid polymer electrolyte for device application

    Energy Technology Data Exchange (ETDEWEB)

    Singh, Pramod K.; Kim, Kang Wook; Rhee, Hee-Woo [Department of Chemical and Biomolecular Engineering, Sogang University, Mapo-Gu, Seoul 121-742 (Korea)

    2009-06-15

    ZnS capped CdSe quantum dots embedded in PEO:KI:I{sub 2} polymer electrolyte matrix have been synthesized and characterized for dye sensitized solar cell (DSSC) application. The complex impedance spectroscopy shows enhance in ionic conductivity ({sigma}) due to charges provide by quantum dots (QD) while AFM affirm the uniform distribution of QD into polymer electrolyte matrix. Cyclic voltammetry revealed the possible interaction between polymer electrolyte, QD and iodide/iodine. The photovoltaic performances of the DSSC containing quantum dots doped polymer electrolyte was also found to improve. (author)

  20. Space-charge calculations in synchrotrons

    Energy Technology Data Exchange (ETDEWEB)

    Machida, S.

    1993-05-01

    One obvious bottleneck of achieving high luminosity in hadron colliders, such as the Superconducting Super Collider (SSC), is the beam emittance growth, due to space-charge effects in low energy injector synchrotrons. Although space-charge effects have been recognized since the alternating-gradient synchrotron was invented, and the Laslett tune shift usually calculated to quantify these effects, our understanding of the effects is limited, especially when the Laslett tune shift becomes a large fraction of the integer. Using the Simpsons tracking code, which we developed to study emittance preservation issues in proton synchrotrons, we investigated space-charge effects in the SSC Low Energy Booster (LEB). We observed detailed dependence on parameters such as beam intensity, initial emittance, injection energy, lattice function, and longitudinal motion. A summary of those findings, as well as the tracking technique we developed for the study, are presented.

  1. X-cube model on generic lattices: Fracton phases and geometric order

    Science.gov (United States)

    Slagle, Kevin; Kim, Yong Baek

    2018-04-01

    Fracton order is a new kind of quantum order characterized by topological excitations that exhibit remarkable mobility restrictions and a robust ground-state degeneracy (GSD) which can increase exponentially with system size. In this paper, we present a generic lattice construction (in three dimensions) for a generalized X-cube model of fracton order, where the mobility restrictions of the subdimensional particles inherit the geometry of the lattice. This helps explain a previous result that lattice curvature can produce a robust GSD, even on a manifold with trivial topology. We provide explicit examples to show that the (zero-temperature) phase of matter is sensitive to the lattice geometry. In one example, the lattice geometry confines the dimension-1 particles to small loops, which allows the fractons to be fully mobile charges, and the resulting phase is equivalent to (3+1)-dimensional toric code. However, the phase is sensitive to more than just lattice curvature; different lattices without curvature (e.g., cubic or stacked kagome lattices) also result in different phases of matter, which are separated by phase transitions. Unintuitively, however, according to a previous definition of phase [X. Chen et al., Phys. Rev. B 82, 155138 (2010), 10.1103/PhysRevB.82.155138], even just a rotated or rescaled cubic results in different phases of matter, which motivates us to propose a coarser definition of phase for gapped ground states and fracton order. This equivalence relation between ground states is given by the composition of a local unitary transformation and a quasi-isometry (which can rotate and rescale the lattice); equivalently, ground states are in the same phase if they can be adiabatically connected by varying both the Hamiltonian and the positions of the degrees of freedom (via a quasi-isometry). In light of the importance of geometry, we further propose that fracton orders should be regarded as a geometric order.

  2. Lattice strings

    International Nuclear Information System (INIS)

    Thorn, C.B.

    1988-01-01

    The possibility of studying non-perturbative effects in string theory using a world sheet lattice is discussed. The light-cone lattice string model of Giles and Thorn is studied numerically to assess the accuracy of ''coarse lattice'' approximations. For free strings a 5 by 15 lattice seems sufficient to obtain better than 10% accuracy for the bosonic string tachyon mass squared. In addition a crude lattice model simulating string like interactions is studied to find out how easily a coarse lattice calculation can pick out effects such as bound states which would qualitatively alter the spectrum of the free theory. The role of the critical dimension in obtaining a finite continuum limit is discussed. Instead of the ''gaussian'' lattice model one could use one of the vertex models, whose continuum limit is the same as a gaussian model on a torus of any radius. Indeed, any critical 2 dimensional statistical system will have a stringy continuum limit in the absence of string interactions. 8 refs., 1 fig. , 9 tabs

  3. The interplay of nanostructure and efficiency of polymer solar cells

    Energy Technology Data Exchange (ETDEWEB)

    Chunhong, Yin

    2008-12-04

    The aim of this thesis is to achieve a deep understanding of the working mechanism of polymer based solar cells and to improve the device performance. Two types of the polymer based solar cells are studied here: the polymer-polymer solar cells, and the polymer-small molecule solar cell which has polymer as electron donor incorporating with organic small molecule as electron acceptor. For the polymer-polymer devices, I compared the photocurrent characteristics of bilayer and blend devices as well as the blend devices with different nano-morphology, which is fine tuned by applying solvents with different boiling points. The main conclusion based on the complementary measurements is that the performance-limiting step is the field-dependent generation of free charge carriers, while bimolecular recombination and charge extraction do not compromise device performance. Regarding polymer-small molecular hybrid solar cells I combined the hole-transporting polymer M3EH-PPV with a novel small molecule electron acceptor vinazene. This molecule can be either deposited from solution or by thermal evaporation, allowing for a large variety of layer architectures to be realized. I then demonstrated that the layer architecture has a large influence on the photovoltaic properties. Solar cells with very high fill factors of up to 57 % and an open circuit voltage of 1V without thermal treatment of the devices were achieved. In the past, fill factors of solar cells exceeding 50 % have only been observed when using fullerene-derivatives as the electron-acceptor. The finding that proper processing of polymer-vinazene devices leads to similar high values is a major step towards the design of efficient polymer-based solar cells. (orig.)

  4. Lattice Gauge Theories Within and Beyond the Standard Model

    Energy Technology Data Exchange (ETDEWEB)

    Gelzer, Zechariah John [Iowa U.

    2017-01-01

    The Standard Model of particle physics has been very successful in describing fundamental interactions up to the highest energies currently probed in particle accelerator experiments. However, the Standard Model is incomplete and currently exhibits tension with experimental data for interactions involving $B$~mesons. Consequently, $B$-meson physics is of great interest to both experimentalists and theorists. Experimentalists worldwide are studying the decay and mixing processes of $B$~mesons in particle accelerators. Theorists are working to understand the data by employing lattice gauge theories within and beyond the Standard Model. This work addresses the theoretical effort and is divided into two main parts. In the first part, I present a lattice-QCD calculation of form factors for exclusive semileptonic decays of $B$~mesons that are mediated by both charged currents ($B \\to \\pi \\ell \

  5. Mechanisms of charge transport and resistive switching in composite films of semiconducting polymers with nanoparticles of graphene and graphene oxide

    Science.gov (United States)

    Berestennikov, A. S.; Aleshin, A. N.

    2017-11-01

    We have investigated the effect of the resistive switching in the composite films based on polyfunctional polymers - PVK, PFD and PVC mixed with particles of Gr and GO with the concentration of ˜ 1 - 3 wt.%. We have developed the solution processed hybrid memory structures based on PVK and GO particles composite films. The effect of the resistive switching in Al/PVK(PFD; PVC):Gr(GO)/ITO/PET structures manifests itself as a sharp change of the electrical resistance from a low-conducting state to a relatively high-conducting state when applying a bias to Al-ITO electrodes of ˜ 0.2-0.4 V. It has been established that a sharp conductivity jump characterized by S-shaped current-voltage curves and the presence of their hysteresis occurs upon applying a voltage pulse to the Au/PVK(PFD; PVC):Gr(GO)/ITO/PET structures, with the switching time in the range from 1 to 30 μs. The mechanism of resistive switching associated with the processes of capture and accumulation of charge carriers by Gr(GO) particles introduced into the matrixes of the PVK polymer due to the reduction/oxidation processes. The possible mechanisms of energy transfer between organic and inorganic components in PVK(PFD; PVC):GO(Gr) films causes increase mobility are discussed. Incorporating of Gr (GO) particles into the polymer matrix is a promising route to enhance the performance of hybrid memory structures, as well as it is an effective medium for memory cells.

  6. Silver nanoparticles as a key feature of a plasma polymer composite layer in mitigation of charge injection into polyethylene under dc stress

    International Nuclear Information System (INIS)

    Milliere, L; Makasheva, K; Laurent, C; Despax, B; Boudou, L; Teyssedre, G

    2016-01-01

    The aim of this work is to limit charge injection from a semi-conducting electrode into low density polyethylene (LDPE) under dc field by tailoring the polymer surface using a silver nanoparticles-containing layer. The layer is composed of a plane of silver nanoparticles embedded in a semi-insulating organosilicon matrix deposited on the polyethylene surface by a plasma process. Size, density and surface coverage of the nanoparticles are controlled through the plasma process. Space charge distribution in 300 μm thick LDPE samples is measured by the pulsed-electroacoustic technique following a short term (step-wise voltage increase up to 50 kV mm −1 , 20 min in duration each, followed by a polarity inversion) and a longer term (up to 12 h under 40 kV mm −1 ) protocols for voltage application. A comparative study of space charge distribution between a reference polyethylene sample and the tailored samples is presented. It is shown that the barrier effect depends on the size distribution and the surface area covered by the nanoparticles: 15 nm (average size) silver nanoparticles with a high surface density but still not percolating form an efficient barrier layer that suppress charge injection. It is worthy to note that charge injection is detected for samples tailored with (i) percolating nanoparticles embedded in organosilicon layer; (ii) with organosilicon layer only, without nanoparticles and (iii) with smaller size silver particles (<10 nm) embedded in organosilicon layer. The amount of injected charges in the tailored samples increases gradually in the samples ranking given above. The mechanism of charge injection mitigation is discussed on the basis of complementary experiments carried out on the nanocomposite layer such as surface potential measurements. The ability of silver clusters to stabilize electrical charges close to the electrode thereby counterbalancing the applied field appears to be a key factor in explaining the charge injection

  7. Improved power conversion efficiency of dye-sensitized solar cells using side chain liquid crystal polymer embedded in polymer electrolytes

    Energy Technology Data Exchange (ETDEWEB)

    Cho, Woosum [Department of Chemistry Education, and Department of Frontier Materials Chemistry, and Institute for Plastic Information and Energy Materials, Pusan National University, Busan 609-735 (Korea, Republic of); Lee, Jae Wook, E-mail: jlee@donga.ac.kr [Department of Chemistry, Dong-A University, Busan 604-714 (Korea, Republic of); Gal, Yeong-Soon [Polymer Chemistry Lab, College of General Education, Kyungil University, Hayang 712-701 (Korea, Republic of); Kim, Mi-Ra, E-mail: mrkim2@pusan.ac.kr [Department of Polymer Science and Engineering, Pusan National University, Busan 609-735 (Korea, Republic of); Jin, Sung Ho, E-mail: shjin@pusan.ac.kr [Department of Chemistry Education, and Department of Frontier Materials Chemistry, and Institute for Plastic Information and Energy Materials, Pusan National University, Busan 609-735 (Korea, Republic of)

    2014-02-14

    Side chain liquid crystal polymer (SCLCP) embedded in poly(vinylidenefluoride-co-hexafluoropropylene) (PVdF-co-HFP)-based polymer electrolytes (PVdF-co-HFP:side chain liquid crystal polymer (SCLCP)) was prepared for dye-sensitized solar cell (DSSC) application. The polymer electrolytes contained tetrabutylammonium iodide (TBAI), iodine (I{sub 2}), and 8 wt% PVdF-co-HFP in acetonitrile. DSSCs comprised of PVdF-co-HFP:SCLCP-based polymer electrolytes displayed enhanced redox couple reduction and reduced charge recombination in comparison to those of the conventional PVdF-co-HFP-based polymer electrolyte. The significantly increased short-circuit current density (J{sub sc}, 10.75 mA cm{sup −2}) of the DSSCs with PVdF-co-HFP:SCLCP-based polymer electrolytes afforded a high power conversion efficiency (PCE) of 5.32% and a fill factor (FF) of 0.64 under standard light intensity of 100 mW cm{sup −2} irradiation of AM 1.5 sunlight. - Highlights: • We developed the liquid crystal polymer embedded on polymer electrolyte for DSSCs. • We fabricated the highly efficient DSSCs using polymer electrolyte. • The best PCE achieved for P1 is 5.32% using polymer electrolyte.

  8. Improved power conversion efficiency of dye-sensitized solar cells using side chain liquid crystal polymer embedded in polymer electrolytes

    International Nuclear Information System (INIS)

    Cho, Woosum; Lee, Jae Wook; Gal, Yeong-Soon; Kim, Mi-Ra; Jin, Sung Ho

    2014-01-01

    Side chain liquid crystal polymer (SCLCP) embedded in poly(vinylidenefluoride-co-hexafluoropropylene) (PVdF-co-HFP)-based polymer electrolytes (PVdF-co-HFP:side chain liquid crystal polymer (SCLCP)) was prepared for dye-sensitized solar cell (DSSC) application. The polymer electrolytes contained tetrabutylammonium iodide (TBAI), iodine (I 2 ), and 8 wt% PVdF-co-HFP in acetonitrile. DSSCs comprised of PVdF-co-HFP:SCLCP-based polymer electrolytes displayed enhanced redox couple reduction and reduced charge recombination in comparison to those of the conventional PVdF-co-HFP-based polymer electrolyte. The significantly increased short-circuit current density (J sc , 10.75 mA cm −2 ) of the DSSCs with PVdF-co-HFP:SCLCP-based polymer electrolytes afforded a high power conversion efficiency (PCE) of 5.32% and a fill factor (FF) of 0.64 under standard light intensity of 100 mW cm −2 irradiation of AM 1.5 sunlight. - Highlights: • We developed the liquid crystal polymer embedded on polymer electrolyte for DSSCs. • We fabricated the highly efficient DSSCs using polymer electrolyte. • The best PCE achieved for P1 is 5.32% using polymer electrolyte

  9. On the topological structure of the vacuum in SU(2) and SU(3) lattice gauge theories

    International Nuclear Information System (INIS)

    Ishikawa, K.; Schierholz, G.; Schneider, H.; Teper, M.

    1983-01-01

    We present Monte Carlo measurements of the net topological charge of the vacuum in SU(2) and SU(3) lattice gauge theories. In both cases there is no evidence of any topological structure, and the values obtained are a factor of 0(100) smaller than expectations based on analyses of the U(1) problem. Moreover we find a strong sensitivity to the lattice size and to the boundary conditions imposed on the lattice. We comment on the physical significance of these results, establish criteria for the reliable performance of such calculations, and remark on the possibly detrimental impact of these findings on the calculation of hadron spectra

  10. Time-dependent deformation of polymer network in polymer-stabilized cholesteric liquid crystals (Conference Presentation)

    Science.gov (United States)

    Lee, Kyung Min; Tondiglia, Vincent P.; Bunning, Timothy J.; White, Timothy J.

    2017-02-01

    Recently, we reported direct current (DC) field controllable electro-optic (EO) responses of negative dielectric anisotropy polymer stabilized cholesteric liquid crystals (PSCLCs). A potential mechanism is: Ions in the liquid crystal mixtures are trapped in/on the polymer network during the fast photopolymerization process, and the movement of ions by the application of the DC field distorts polymer network toward the negative electrode, inducing pitch variation through the cell thickness, i.e., pitch compression on the negative electrode side and pitch expansion on positive electrode side. As the DC voltage is directly applied to a target voltage, charged polymer network is deformed and the reflection band is tuned. Interestingly, the polymer network deforms further (red shift of reflection band) with time when constantly applied DC voltage, illustrating DC field induced time dependent deformation of polymer network (creep-like behavior). This time dependent reflection band changes in PSCLCs are investigated by varying the several factors, such as type and concentration of photoinitiators, liquid crystal monomer content, and curing condition (UV intensity and curing time). In addition, simple linear viscoelastic spring-dashpot models, such as 2-parameter Kelvin and 3-parameter linear models, are used to investigate the time-dependent viscoelastic behaviors of polymer networks in PSCLC.

  11. Molecular dynamics simulation of electron trapping in the sapphire lattice

    International Nuclear Information System (INIS)

    Rambaut, C.; Oh, K.H.; Fayeulle, S.; Kohanoff, J.

    1995-10-01

    Energy storage and release in dielectric materials can be described on the basis of the charge trapping mechanism. Most phenomenological aspects have been recently rationalized in terms of the space charge mode. Dynamical aspects are studied here by performing Molecular Dynamics simulations. We show that an excess electron introduced into the sapphire lattice (α -Al 2 O 3 ) can be trapped only at a limited number of sites. The energy gained by allowing the electron to localize in these sites is of the order of 4-5 eV, in good agreement with the results of the space charge model. Displacements of the neighboring ions due to the implanted charge are shown to be localized in a small region of about 5 A. Detrapping is observed at 250 K. The ionic displacements turn out to play an important role in modifying the potential landscape by lowering, in a dynamical way, the barriers that cause localization at low temperature. (author). 18 refs, 7 figs, 2 tabs

  12. Quantitative structure-activity relationships for green algae growth inhibition by polymer particles.

    Science.gov (United States)

    Nolte, Tom M; Peijnenburg, Willie J G M; Hendriks, A Jan; van de Meent, Dik

    2017-07-01

    After use and disposal of chemical products, many types of polymer particles end up in the aquatic environment with potential toxic effects to primary producers like green algae. In this study, we have developed Quantitative Structure-Activity Relationships (QSARs) for a set of highly structural diverse polymers which are capable to estimate green algae growth inhibition (EC50). The model (N = 43, R 2  = 0.73, RMSE = 0.28) is a regression-based decision tree using one structural descriptor for each of three polymer classes separated based on charge. The QSAR is applicable to linear homo polymers as well as copolymers and does not require information on the size of the polymer particle or underlying core material. Highly branched polymers, non-nitrogen cationic polymers and polymeric surfactants are not included in the model and thus cannot be evaluated. The model works best for cationic and non-ionic polymers for which cellular adsorption, disruption of the cell wall and photosynthesis inhibition were the mechanisms of action. For anionic polymers, specific properties of the polymer and test characteristics need to be known for detailed assessment. The data and QSAR results for anionic polymers, when combined with molecular dynamics simulations indicated that nutrient depletion is likely the dominant mode of toxicity. Nutrient depletion in turn, is determined by the non-linear interplay between polymer charge density and backbone flexibility. Copyright © 2017 Elsevier Ltd. All rights reserved.

  13. Synthesis and study of conjugated polymers containing Di- or Triphenylamine

    Energy Technology Data Exchange (ETDEWEB)

    Sukwattanasinitt, M.

    1996-06-21

    This thesis consists of two separate parts. The first part addresses the synthesis and study of conjugated polymers containing di- or triphenylamine. Two types of polymers: linear polymers and dendrimers, were synthesized. The polymers were characterized by NMR, IR, UV, GPC, TGA and DSC. Electronic and optical properties of the polymers were studied through the conductivity measurements and excitation- emission spectra. the second part of this thesis deals with a reaction of electron-rich acetylenes with TCNE. The discovery of the reaction from charge transfer complex studies and the investigation of this reaction on various electron-rich acetylenes are presented.

  14. Thermal Annealing Reduces Geminate Recombination in TQ1:N2200 All-Polymer Solar Cells

    KAUST Repository

    Karuthedath, Safakath; Melianas, Armantas; Kan, Zhipeng; Pranculis, Vytenis; Wohlfahrt, Markus; Khan, Jafar Iqbal; Gorenflot, Julien; Xia, Yuxin; Inganä s, Olle; Gulbinas, Vidmantas; Kemerink, Martijn; Laquai, Fré dé ric

    2018-01-01

    -geminate recombination competing with charge extraction, causing low FFs, our results demonstrate that the donor/acceptor interface in all-polymer solar cells can be favourably altered to enhance charge separation, without compromising charge transport and extraction.

  15. Redox electrodes comprised of polymer-modified carbon nanomaterials

    Science.gov (United States)

    Roberts, Mark; Emmett, Robert; Karakaya, Mehmet; Podila, Ramakrishna; Rao, Apparao; Clemson Physics Team; Clemson Chemical Engineering Team

    2013-03-01

    A shift in how we generate and use electricity requires new energy storage materials and systems compatible with hybrid electric transportation and the integration of renewable energy sources. Supercapacitors provide a solution to these needs by combining the high power, rapid switching, and exceptional cycle life of a capacitor with the high energy density of a battery. Our research brings together nanotechnology and materials chemistry to address the limitations of electrode materials. Paper electrodes fabricated with various forms of carbon nanomaterials, such as nanotubes, are modified with redox-polymers to increase the electrode's energy density while maintaining rapid discharge rates. In these systems, the carbon nanomaterials provide the high surface area, electrical conductivity, nanoscale and porosity, while the redox polymers provide a mechanism for charge storage through Faradaic charge transfer. The design of redox polymers and their incorporation into nanomaterial electrodes will be discussed with a focus on enabling high power and high energy density electrodes.

  16. Algorithms for Disconnected Diagrams in Lattice QCD

    Energy Technology Data Exchange (ETDEWEB)

    Gambhir, Arjun Singh [College of William and Mary, Williamsburg, VA (United States); Thomas Jefferson National Accelerator Facility (TJNAF), Newport News, VA (United States); Stathopoulos, Andreas [College of William and Mary, Williamsburg, VA (United States); Orginos, Konstantinos [College of William and Mary, Williamsburg, VA (United States); Thomas Jefferson National Accelerator Facility (TJNAF), Newport News, VA (United States); Yoon, Boram [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Gupta, Rajan [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Syritsyn, Sergey [Stony Brook Univ., NY (United States)

    2016-11-01

    Computing disconnected diagrams in Lattice QCD (operator insertion in a quark loop) entails the computationally demanding problem of taking the trace of the all to all quark propagator. We first outline the basic algorithm used to compute a quark loop as well as improvements to this method. Then, we motivate and introduce an algorithm based on the synergy between hierarchical probing and singular value deflation. We present results for the chiral condensate using a 2+1-flavor clover ensemble and compare estimates of the nucleon charges with the basic algorithm.

  17. Steric control of the donor/acceptor interface: Implications in organic photovoltaic charge generation

    KAUST Repository

    Holcombe, Thomas W.; Norton, Joseph E.; Rivnay, Jonathan; Woo, Claire; Goris, Ludwig J.; Piliego, Claudia; Griffini, Gianmarco; Sellinger, Alan; Bré das, Jean Luc; Salleo, Alberto; Frechet, Jean

    2011-01-01

    The performance of organic photovoltaic (OPV) devices is currently limited by modest short-circuit current densities. Approaches toward improving this output parameter may provide new avenues to advance OPV technologies and the basic science of charge transfer in organic semiconductors. This work highlights how steric control of the charge separation interface can be effectively tuned in OPV devices. By introducing an octylphenyl substituent onto the investigated polymer backbones, the thermally relaxed charge-transfer state, and potentially excited charge-transfer states, can be raised in energy. This decreases the barrier to charge separation and results in increased photocurrent generation. This finding is of particular significance for nonfullerene OPVs, which have many potential advantages such as tunable energy levels and spectral breadth, but are prone to poor exciton separation efficiencies. Computational, spectroscopic, and synthetic methods were combined to develop a structure-property relationship that correlates polymer substituents with charge-transfer state energies and, ultimately, device efficiencies. © 2011 American Chemical Society.

  18. Steric control of the donor/acceptor interface: Implications in organic photovoltaic charge generation

    KAUST Repository

    Holcombe, Thomas W.

    2011-08-10

    The performance of organic photovoltaic (OPV) devices is currently limited by modest short-circuit current densities. Approaches toward improving this output parameter may provide new avenues to advance OPV technologies and the basic science of charge transfer in organic semiconductors. This work highlights how steric control of the charge separation interface can be effectively tuned in OPV devices. By introducing an octylphenyl substituent onto the investigated polymer backbones, the thermally relaxed charge-transfer state, and potentially excited charge-transfer states, can be raised in energy. This decreases the barrier to charge separation and results in increased photocurrent generation. This finding is of particular significance for nonfullerene OPVs, which have many potential advantages such as tunable energy levels and spectral breadth, but are prone to poor exciton separation efficiencies. Computational, spectroscopic, and synthetic methods were combined to develop a structure-property relationship that correlates polymer substituents with charge-transfer state energies and, ultimately, device efficiencies. © 2011 American Chemical Society.

  19. An improved geometric algorithm for calculating the topology of lattice gauge fields

    International Nuclear Information System (INIS)

    Pugh, D.J.R.; Teper, M.; Oxford Univ.

    1989-01-01

    We implement the algorithm of Phillips and Stone on a hypercubic, periodic lattice and show that at currently accessible couplings the SU(2) topological charge so calculated is dominated by short-distance fluctuations. We propose and test an improvement to rid the measure of such lattice artifacts. We find that the improved algorithm produces a topological susceptibility that is consistent with that obtained by the alternative cooling method, thus resolving the controversial discrepancy between geometric and cooling methods. We briefly discuss the reasons for this and point out that our improvement is likely to be particularly effective when applied to the case of SU(3). (orig.)

  20. Strange and charge symmetry violating electromagnetic form factors of the nucleon

    International Nuclear Information System (INIS)

    Shanahan, P.E.

    2016-01-01

    We summarise recent work based on lattice QCD simulations of the electromagnetic form factors of the octet baryons from the CSSM/QCDSF/UKQCD collaborations. After an analysis of the simulation results using techniques to approach the infinite volume limit and the physical pseudoscalar masses at non-zero momentum transfer, the extrapolated proton and neutron form factors are found to be in excellent agreement with those extracted from experiment. Given the success of these calculations, we describe how the strange electromagnetic form factors may be estimated from these results under the same assumption of charge symmetry used in experimental determinations of those quantities. Motivated by the necessity of that assumption, we explore a method for determining the size of charge symmetry breaking effects using the same lattice results. (author)

  1. Determination of energy band diagram and charge carrier mobility of white emitting polymer from optical, electrical and impedance spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Mohd Sarjidan, M.A., E-mail: mohd.arif@um.edu.my; Mohd Mokhtar, H.A.; Abd Majid, W.H., E-mail: q3haliza@um.edu.my

    2015-03-15

    A single-layer white polymer light-emitting device (WPLED) has been fabricated using spin coating technique. The device was constructed as ITO/PEDOT:PSS(50 nm)/SPW-111(50 nm)/LiF(1 nm)/Al(100 nm). Indium tin oxide (ITO) and poly(3,4-ethylenedioxythiophene) Polystyrene sulfonate (PEDOT:PSS) are used as the transparent anode. SPW-111 is fabricated as a white emissive layer and lithium fluoride (LiF) and aluminum (Al) are used as reflecting cathode. Energy band diagram of the device was estimated from a combination of ultraviolet–visible (UV–vis) and current–voltage (J–V) analyses. Charge carrier mobility (μ) of PLED was evaluated using negative differential susceptance (−ΔB) method from impedance spectroscopy (IS) analysis. The calculated μ of the SPW-111 device is in the magnitude of 10{sup −6} cm{sup 2}/V/s. - Highlights: • Single layer PLED has been fabricated with spin-coating technique and device performance has been evaluated. • Energy band diagram of the SPW-111 is estimated from optical and electrical analyses. • Charge carrier mobility of the SPW-111 materials is obtained by impedance spectroscopy.

  2. Effect of introduction of chondroitin sulfate into polymer-peptide conjugate responding to intracellular signals

    Science.gov (United States)

    Tomiyama, Tetsuro; Toita, Riki; Kang, Jeong-Hun; Koga, Haruka; Shiosaki, Shujiro; Mori, Takeshi; Niidome, Takuro; Katayama, Yoshiki

    2011-09-01

    We recently developed a novel tumor-targeted gene delivery system responding to hyperactivated intracellular signals. Polymeric carrier for gene delivery consists of hydrophilic neutral polymer as main chains and cationic peptide substrate for target enzyme as side chains, and was named polymer-peptide conjugate (PPC). Introduction of chondroitin sulfate (CS), which induces receptor-medicated endocytosis, into polymers mainly with a high cationic charge density such as polyethylenimine can increase tumor-targeted gene delivery. In the present study, we examined whether introduction of CS into PPC containing five cationic amino acids can increase gene expression in tumor cells. Size and zeta potential of plasmid DNA (pDNA)/PPC/CS complex were <200 nm and between -10 and -15 mV, respectively. In tumor cell experiments, pDNA/PPC/CS complex showed lower stability and gene regulation, compared with that of pDNA/PPC. Moreover, no difference in gene expression was identified between positive and negative polymer. These results were caused by fast disintegration of pDNA/PPC/CS complexes in the presence of serum. Thus, we suggest that introduction of negatively charged CS into polymers with a low charge density may lead to low stability and gene regulation of complexes.

  3. Control of polythiophene film microstructure and charge carrier dynamics through crystallization temperature

    KAUST Repository

    Marsh, Hilary S.; Reid, Obadiah G.; Barnes, George; Heeney, Martin; Stingelin, Natalie; Rumbles, Garry

    2014-01-01

    The microstructure of neat conjugated polymers is crucial in determining the ultimate morphology and photovoltaic performance of polymer/fullerene blends, yet until recently, little work has focused on controlling the former. Here, we demonstrate that both the long-range order along the (100)-direction and the lamellar crystal thickness along the (001)-direction in neat poly(3-hexylthiophene) (P3HT) and poly[(3,3″-didecyl[2,2′:5′, 2″-terthiophene]-5,5″-diyl)] (PTTT-10) thin films can be manipulated by varying crystallization temperature. Changes in crystalline domain size impact the yield and dynamics of photogenerated charge carriers. Time-resolved microwave conductivity measurements show that neat polymer films composed of larger crystalline domains have longer photoconductance lifetimes and charge carrier yield decreases with increasing crystallite size for P3HT. Our results suggest that the classical polymer science description of temperature-dependent crystallization of polymers from solution can be used to understand thin-film formation in neat conjugated polymers, and hence, should be considered when discussing the structural evolution of organic bulk heterojunctions. © 2014 Wiley Periodicals, Inc.

  4. Control of polythiophene film microstructure and charge carrier dynamics through crystallization temperature

    KAUST Repository

    Marsh, Hilary S.

    2014-03-22

    The microstructure of neat conjugated polymers is crucial in determining the ultimate morphology and photovoltaic performance of polymer/fullerene blends, yet until recently, little work has focused on controlling the former. Here, we demonstrate that both the long-range order along the (100)-direction and the lamellar crystal thickness along the (001)-direction in neat poly(3-hexylthiophene) (P3HT) and poly[(3,3″-didecyl[2,2′:5′, 2″-terthiophene]-5,5″-diyl)] (PTTT-10) thin films can be manipulated by varying crystallization temperature. Changes in crystalline domain size impact the yield and dynamics of photogenerated charge carriers. Time-resolved microwave conductivity measurements show that neat polymer films composed of larger crystalline domains have longer photoconductance lifetimes and charge carrier yield decreases with increasing crystallite size for P3HT. Our results suggest that the classical polymer science description of temperature-dependent crystallization of polymers from solution can be used to understand thin-film formation in neat conjugated polymers, and hence, should be considered when discussing the structural evolution of organic bulk heterojunctions. © 2014 Wiley Periodicals, Inc.

  5. Characterizing the Polymer:Fullerene Intermolecular Interactions

    KAUST Repository

    Sweetnam, Sean; Vandewal, Koen; Cho, Eunkyung; Risko, Chad; Coropceanu, Veaceslav; Salleo, Alberto; Bredas, Jean-Luc; McGehee, Michael D.

    2016-01-01

    the polymer and fullerene, there is not a consensus on the nature of these interactions. In this work, we use a combination of Raman spectroscopy, charge transfer state absorption, and density functional theory calculations to show that the intermolecular

  6. Charge transport in disordered organic host-guest systems: effects of carrier density and electric field

    NARCIS (Netherlands)

    Yimer, Y.Y.; Bobbert, P.A.; Coehoorn, R.

    2008-01-01

    We investigate charge transport in disordered organic host–guest systems with a bimodal Gaussian density of states (DOS). The energy difference between the two Gaussians defines the trap depth. By solving the Pauli master equation for the hopping of charge carriers on a regular lattice with site

  7. Polymer Ferroelectric Memory for Flexible Electronics

    KAUST Repository

    Khan, Mohd Adnan

    2013-01-01

    With the projected growth of the flexible and plastic electronics industry, there is renewed interest in the research community to develop high performance all-polymeric memory which will be an essential component of any electronic circuit. Some of the efforts in polymer memories are based on different mechanisms such as filamentary conduction, charge trapping effects, dipole alignment, and reduction-oxidation to name a few. Among these the leading candidate are those based on the mechanism of ferroelectricity. Polymer ferroelectric memory can be used in niche applications like smart cards, RFID tags, sensors etc. This dissertation will focus on novel material and device engineering to fabricate high performance low temperature polymeric ferroelectric memory for flexible electronics. We address and find solutions to some fundamental problems affecting all polymer ferroelectric memory like high coercive fields, fatigue and thermal stability issues, poor breakdown strength and poor p-type hole mobilities. Some of the strategies adopted in this dissertation are: Use of different flexible substrates, electrode engineering to improve charge injection and fatigue properties of ferroelectric polymers, large area ink jet printing of ferroelectric memory devices, use of polymer blends to improve insulating properties of ferroelectric polymers and use of oxide semiconductors to fabricate high mobility p-type ferroelectric memory. During the course of this dissertation we have fabricated: the first all-polymer ferroelectric capacitors with solvent modified highly conducting polymeric poly(3,4-ethylenedioxythiophene)-poly(styrenesulfonate) [PEDOT:PSS] electrodes on plastic substrates with performance as good as devices with metallic Platinum-Gold electrodes on silicon substrates; the first all-polymer high performance ferroelectric memory on banknotes for security applications; novel ferroelectric capacitors based on blends of ferroelectric poly(vinylidene fluoride

  8. Polymer Ferroelectric Memory for Flexible Electronics

    KAUST Repository

    Khan, Mohd Adnan

    2013-11-01

    With the projected growth of the flexible and plastic electronics industry, there is renewed interest in the research community to develop high performance all-polymeric memory which will be an essential component of any electronic circuit. Some of the efforts in polymer memories are based on different mechanisms such as filamentary conduction, charge trapping effects, dipole alignment, and reduction-oxidation to name a few. Among these the leading candidate are those based on the mechanism of ferroelectricity. Polymer ferroelectric memory can be used in niche applications like smart cards, RFID tags, sensors etc. This dissertation will focus on novel material and device engineering to fabricate high performance low temperature polymeric ferroelectric memory for flexible electronics. We address and find solutions to some fundamental problems affecting all polymer ferroelectric memory like high coercive fields, fatigue and thermal stability issues, poor breakdown strength and poor p-type hole mobilities. Some of the strategies adopted in this dissertation are: Use of different flexible substrates, electrode engineering to improve charge injection and fatigue properties of ferroelectric polymers, large area ink jet printing of ferroelectric memory devices, use of polymer blends to improve insulating properties of ferroelectric polymers and use of oxide semiconductors to fabricate high mobility p-type ferroelectric memory. During the course of this dissertation we have fabricated: the first all-polymer ferroelectric capacitors with solvent modified highly conducting polymeric poly(3,4-ethylenedioxythiophene)-poly(styrenesulfonate) [PEDOT:PSS] electrodes on plastic substrates with performance as good as devices with metallic Platinum-Gold electrodes on silicon substrates; the first all-polymer high performance ferroelectric memory on banknotes for security applications; novel ferroelectric capacitors based on blends of ferroelectric poly(vinylidene fluoride

  9. Studies on the structure and transport properties of hexanoyl chitosan-based polymer electrolytes

    International Nuclear Information System (INIS)

    Winie, Tan; Ramesh, S.; Arof, A.K.

    2009-01-01

    Polymer electrolytes composed of hexanoyl chitosan as the host polymer, lithium trifluoromethanesulfonate (LiCF 3 SO 3 ) as the salt, diethyl carbonate (DEC)/ethylene carbonate (EC) as the plasticizers were prepared and characterized by X-ray diffraction and impedance spectroscopy. The X-ray diffraction results reveal the variation in conductivity from structural aspect. This is reflected in terms of amorphous content. Sample with higher amorphous content exhibits higher conductivity. In order to further understand the source of the conductivity variation with varying plasticizers compositions as well as temperatures, the ionic charge carrier concentration and their mobility in polymer electrolyte were determined. The Rice and Roth model was proposed to be used to estimate the ionic charge carrier concentration, n. Knowing n and combining the result with dc conductivity, the mobility of the ionic charge carrier can be calculated. It is found that the conductivity change with DEC/EC composition is due mainly to the change in ionic charge carrier concentration while the conductivity change with temperature is due primarily to the change in mobility.

  10. Studies on the structure and transport properties of hexanoyl chitosan-based polymer electrolytes

    Energy Technology Data Exchange (ETDEWEB)

    Winie, Tan, E-mail: tanwinie@salam.uitm.edu.m [Faculty of Applied Sciences, Universiti Teknologi MARA, 40450 Shah Alam (Malaysia); Ramesh, S. [Faculty of Engineering and Science, University Tunku Abdul Rahman, 53300 Kuala Lumpur (Malaysia); Arof, A.K. [Physics Department, University of Malaya, 50603 Kuala Lumpur (Malaysia)

    2009-11-15

    Polymer electrolytes composed of hexanoyl chitosan as the host polymer, lithium trifluoromethanesulfonate (LiCF{sub 3}SO{sub 3}) as the salt, diethyl carbonate (DEC)/ethylene carbonate (EC) as the plasticizers were prepared and characterized by X-ray diffraction and impedance spectroscopy. The X-ray diffraction results reveal the variation in conductivity from structural aspect. This is reflected in terms of amorphous content. Sample with higher amorphous content exhibits higher conductivity. In order to further understand the source of the conductivity variation with varying plasticizers compositions as well as temperatures, the ionic charge carrier concentration and their mobility in polymer electrolyte were determined. The Rice and Roth model was proposed to be used to estimate the ionic charge carrier concentration, n. Knowing n and combining the result with dc conductivity, the mobility of the ionic charge carrier can be calculated. It is found that the conductivity change with DEC/EC composition is due mainly to the change in ionic charge carrier concentration while the conductivity change with temperature is due primarily to the change in mobility.

  11. Increased charge transfer of PVDF-HFP based electrolyte by addition of graphite nanofiber and its application in dye-sensitized solar cells

    Energy Technology Data Exchange (ETDEWEB)

    Zhao, Xing Guan; Jin, En Mei; Gu, Hal-Bon, E-mail: hbgu@chonnam.ac.kr

    2013-12-15

    The PEO and PVDF-HFP mixtures were used as polymer electrolytes in solid-state dye-sensitized solar cells (DSSCs). Correlation between the ionic conductivity and cell performance by varying the composition of polymer electrolytes was investigated to elucidate the importance of the ionic conductivity in determining the charge transfer and energy conversion efficiency of solid-state DSSCs. In this work, for increasing the ionic conductivity and charge transfer, GNF was added to the polymer electrolyte. The ionic conductivity of polymer electrolyte containing GNF (0.005 g) is 8.67 × 10{sup −4} S cm{sup −1} and pristine polymer electrolyte is 3.81 × 10{sup −4} S cm{sup −1}. The charge transfer of GNF (0.005 g) added DSSCs is faster than the other samples, the electron transport time is 1.53 ms and electron life time is 27.20 ms. The increase of current density with the polymer electrolyte containing GNF (0.005 g) can be possibly attributed to the direct contact between dye/TiO{sub 2} and I{sup −}/I{sub 3}{sup −} that will improve the charge transportation. The highest energy conversion efficiency of 4.60% is obtained for polymer electrolyte containing GNF (0.005 g)

  12. Counting in Lattices: Combinatorial Problems from Statistical Mechanics.

    Science.gov (United States)

    Randall, Dana Jill

    In this thesis we consider two classical combinatorial problems arising in statistical mechanics: counting matchings and self-avoiding walks in lattice graphs. The first problem arises in the study of the thermodynamical properties of monomers and dimers (diatomic molecules) in crystals. Fisher, Kasteleyn and Temperley discovered an elegant technique to exactly count the number of perfect matchings in two dimensional lattices, but it is not applicable for matchings of arbitrary size, or in higher dimensional lattices. We present the first efficient approximation algorithm for computing the number of matchings of any size in any periodic lattice in arbitrary dimension. The algorithm is based on Monte Carlo simulation of a suitable Markov chain and has rigorously derived performance guarantees that do not rely on any assumptions. In addition, we show that these results generalize to counting matchings in any graph which is the Cayley graph of a finite group. The second problem is counting self-avoiding walks in lattices. This problem arises in the study of the thermodynamics of long polymer chains in dilute solution. While there are a number of Monte Carlo algorithms used to count self -avoiding walks in practice, these are heuristic and their correctness relies on unproven conjectures. In contrast, we present an efficient algorithm which relies on a single, widely-believed conjecture that is simpler than preceding assumptions and, more importantly, is one which the algorithm itself can test. Thus our algorithm is reliable, in the sense that it either outputs answers that are guaranteed, with high probability, to be correct, or finds a counterexample to the conjecture. In either case we know we can trust our results and the algorithm is guaranteed to run in polynomial time. This is the first algorithm for counting self-avoiding walks in which the error bounds are rigorously controlled. This work was supported in part by an AT&T graduate fellowship, a University of

  13. Vortex solitons at the interface separating square and hexagonal lattices

    Energy Technology Data Exchange (ETDEWEB)

    Jović Savić, Dragana, E-mail: jovic@ipb.ac.rs; Piper, Aleksandra; Žikić, Radomir; Timotijević, Dejan

    2015-06-19

    Vortex solitons at the interface separating two different photonic lattices – square and hexagonal – are demonstrated numerically. We consider the conditions for the existence of discrete vortex states at such interfaces and develop a concise picture of different scenarios of the vortex solutions behavior. Various vortices with different size and topological charges are considered, as well as various lattice interfaces. A novel type of discrete vortex surface solitons in a form of five-lobe solution is observed. Besides stable three-lobe and six-lobe discrete surface modes propagating for long distances, we observe various oscillatory vortex surface solitons, as well as dynamical instabilities of different kinds of solutions and study their angular momentum. Dynamical instabilities occur for higher values of the propagation constant, or at higher beam powers. - Highlights: • We demonstrate vortex solitons at the square–hexagonal photonic lattice interface. • A novel type of five-lobe surface vortex solitons is observed. • Different phase structures of surface solutions are studied. • Orbital angular momentum transfer of such solutions is investigated.

  14. Dependence of triboelectric charging behavior on material microstructure

    Science.gov (United States)

    Wang, Andrew E.; Gil, Phwey S.; Holonga, Moses; Yavuz, Zelal; Baytekin, H. Tarik; Sankaran, R. Mohan; Lacks, Daniel J.

    2017-08-01

    We demonstrate that differences in the microstructure of chemically identical materials can lead to distinct triboelectric charging behavior. Contact charging experiments are carried out between strained and unstrained polytetrafluoroethylene samples. Whereas charge transfer is random between samples of identical strain, when one of the samples is strained, systematic charge transfer occurs. No significant changes in the molecular-level structure of the polymer are observed by XRD and micro-Raman spectroscopy after deformation. However, the strained surfaces are found to exhibit void and craze formation spanning the nano- to micrometer length scales by molecular dynamics simulations, SEM, UV-vis spectroscopy, and naked-eye observations. This suggests that material microstructure (voids and crazes) can govern the triboelectric charging behavior of materials.

  15. Generalized isothermic lattices

    International Nuclear Information System (INIS)

    Doliwa, Adam

    2007-01-01

    We study multi-dimensional quadrilateral lattices satisfying simultaneously two integrable constraints: a quadratic constraint and the projective Moutard constraint. When the lattice is two dimensional and the quadric under consideration is the Moebius sphere one obtains, after the stereographic projection, the discrete isothermic surfaces defined by Bobenko and Pinkall by an algebraic constraint imposed on the (complex) cross-ratio of the circular lattice. We derive the analogous condition for our generalized isothermic lattices using Steiner's projective structure of conics, and we present basic geometric constructions which encode integrability of the lattice. In particular, we introduce the Darboux transformation of the generalized isothermic lattice and we derive the corresponding Bianchi permutability principle. Finally, we study two-dimensional generalized isothermic lattices, in particular geometry of their initial boundary value problem

  16. Elimination of spurious lattice fermion solutions and noncompact lattice QCD

    Energy Technology Data Exchange (ETDEWEB)

    Lee, T.D.

    1997-09-22

    It is well known that the Dirac equation on a discrete hyper-cubic lattice in D dimension has 2{sup D} degenerate solutions. The usual method of removing these spurious solutions encounters difficulties with chiral symmetry when the lattice spacing l {ne} 0, as exemplified by the persistent problem of the pion mass. On the other hand, we recall that in any crystal in nature, all the electrons do move in a lattice and satisfy the Dirac equation; yet there is not a single physical result that has ever been entangled with a spurious fermion solution. Therefore it should not be difficult to eliminate these unphysical elements. On a discrete lattice, particle hop from point to point, whereas in a real crystal the lattice structure in embedded in a continuum and electrons move continuously from lattice cell to lattice cell. In a discrete system, the lattice functions are defined only on individual points (or links as in the case of gauge fields). However, in a crystal the electron state vector is represented by the Bloch wave functions which are continuous functions in {rvec {gamma}}, and herein lies one of the essential differences.

  17. Accumulator ring lattice for the national spallation neutron source

    International Nuclear Information System (INIS)

    Gardner, C.J.; Lee, Y.Y.; Luccio, A.U.

    1997-01-01

    The Accumulator Ring for the proposed National Spallation Neutron Source (NSNS) is to accept a 1.03 millisecond beam pulse from a 1 GeV Proton Linac at a repetition rate of 60 Hz. For each beam pulse, 10 14 protons are to be accumulated via charge-exchange injection. A 295 nanosecond gap in the beam, maintained by an rf system, will allow for extraction to an external target for the production of neutrons by spallation. This paper describes the four-fold symmetric lattice that has been chosen for the ring. The lattice contains four long dispersion-free straight sections to accomodate injection, extraction, rf cavities, and beam scraping respectively. The four-fold symmetry allows for easy adjustment of the tunes and flexibility in the placement of correction elements, and ensures that potentially dangerous betatron structure resonances are avoided

  18. Lattice fermions

    Energy Technology Data Exchange (ETDEWEB)

    Randjbar-Daemi, S

    1995-12-01

    The so-called doubling problem in the lattice description of fermions led to a proof that under certain circumstances chiral gauge theories cannot be defined on the lattice. This is called the no-go theorem. It implies that if {Gamma}/sub/A is defined on a lattice then its infrared limit, which should correspond to the quantum description of the classical action for the slowly varying fields on lattice scale, is inevitably a vector like theory. In particular, if not circumvented, the no-go theorem implies that there is no lattice formulation of the Standard Weinberg-Salam theory or SU(5) GUT, even though the fermions belong to anomaly-free representations of the gauge group. This talk aims to explain one possible attempt at bypassing the no-go theorem. 20 refs.

  19. Lattice fermions

    International Nuclear Information System (INIS)

    Randjbar-Daemi, S.

    1995-12-01

    The so-called doubling problem in the lattice description of fermions led to a proof that under certain circumstances chiral gauge theories cannot be defined on the lattice. This is called the no-go theorem. It implies that if Γ/sub/A is defined on a lattice then its infrared limit, which should correspond to the quantum description of the classical action for the slowly varying fields on lattice scale, is inevitably a vector like theory. In particular, if not circumvented, the no-go theorem implies that there is no lattice formulation of the Standard Weinberg-Salam theory or SU(5) GUT, even though the fermions belong to anomaly-free representations of the gauge group. This talk aims to explain one possible attempt at bypassing the no-go theorem. 20 refs

  20. Modification of electrical properties of polymer membranes by ion implantation

    International Nuclear Information System (INIS)

    Dworecki, K.; Hasegawa, T.; Sudlitz, K.; Wasik, S.

    2000-01-01

    This paper presents an experimental study of the electrical properties of polymer ion irradiated polyethylene terephthalate (PET) membranes. The polymer samples have been implanted with a variety of ions (O 5+ , N 4+ , Kr 9+ ) by the energy of 10 keV/q up to doses of 10 15 ions/cm 2 and then they were polarized in an electric field of 4.16x10 6 V/m at non-isothermal conditions. The electrical properties and the changes in the chemical structure of implanted membrane were measured by conductivity and discharge currents and FTIR spectra. Electrical conductivity of the membranes PET increases to 1-3 orders of magnitude after implantation and is determined by the charge transport caused by free space charge and by thermal detrapping of charge carriers. The spectra of thermally induced discharge current (TDC) shows that ion irradiated PET membranes are characterized by high ability to accumulate charge

  1. Bioreducible poly(amidoamine)s with charge-reversel properties for intracellular protein delivery

    NARCIS (Netherlands)

    Coué, G.M.J.P.C.; Engbersen, Johannes F.J.; Hennink, W.E.; Engbersen, J.F.J.

    2010-01-01

    An effective intracellular protein delivery system was developed using bioreducible disulfide-containing poly(amidoamine)s with negatively charged citraconic side groups that can give charge-reversal upon pH decrease. These water-soluble and linear polymers efficiently self-assemble with proteins

  2. Self-interacting polymer chains terminally anchored to adsorbing surfaces of three-dimensional fractal lattices

    Science.gov (United States)

    Živić, I.; Elezović-Hadžić, S.; Milošević, S.

    2018-01-01

    We have studied the adsorption problem of self-attracting linear polymers, modeled by self-avoiding walks (SAWs), situated on three-dimensional fractal structures, exemplified by 3d Sierpinski gasket (SG) family of fractals as containers of a poor solvent. Members of SG family are enumerated by an integer b (b ≥ 2), and it is assumed that one side of each SG fractal is an impenetrable adsorbing surface. We calculate the critical exponents γ1 ,γ11, and γs, which are related to the numbers of all possible SAWs with one, both, and no ends anchored to the adsorbing boundary, respectively. By applying the exact renormalization group (RG) method (for the first three members of the SG fractal family, b = 2 , 3, and 4), we have obtained specific values of these exponents, for θ-chain and globular polymer phase. We discuss their mutual relations and relations with corresponding values pertinent to extended polymer chain phase.

  3. Plasminogen activator inhibitor-1 polymers, induced by inactivating amphipathic organochemical ligands

    DEFF Research Database (Denmark)

    Pedersen, Katrine E; Einholm, Anja P; Christensen, Anni

    2003-01-01

    Negatively charged organochemical inactivators of the anti-proteolytic activity of plasminogen activator inhibitor-1 (PAI-1) convert it to inactive polymers. As investigated by native gel electrophoresis, the size of the PAI-1 polymers ranged from dimers to multimers of more than 20 units. As com...

  4. Stable and Efficient Organo-Metal Halide Hybrid Perovskite Solar Cells via π-Conjugated Lewis Base Polymer Induced Trap Passivation and Charge Extraction.

    Science.gov (United States)

    Qin, Ping-Li; Yang, Guang; Ren, Zhi-Wei; Cheung, Sin Hang; So, Shu Kong; Chen, Li; Hao, Jianhua; Hou, Jianhui; Li, Gang

    2018-03-01

    High-quality pinhole-free perovskite film with optimal crystalline morphology is critical for achieving high-efficiency and high-stability perovskite solar cells (PSCs). In this study, a p-type π-conjugated polymer poly[(2,6-(4,8-bis(5-(2-ethylhexyl) thiophen-2-yl)-benzo[1,2-b:4,5-b'] dithiophene))-alt-(5,5-(1',3'-di-2-thienyl-5',7'-bis(2-ethylhexyl) benzo[1',2'-c:4',5'-c'] dithiophene-4,8-dione))] (PBDB-T) is introduced into chlorobenzene to form a facile and effective template-agent during the anti-solvent process of perovskite film formation. The π-conjugated polymer PBDB-T is found to trigger a heterogeneous nucleation over the perovskite precursor film and passivate the trap states of the mixed perovskite film through the formation of Lewis adducts between lead and oxygen atom in PBDB-T. The p-type semiconducting and hydrophobic PBDB-T polymer fills in the perovskite grain boundaries to improve charge transfer for better conductivity and prevent moisture invasion into the perovskite active layers. Consequently, the PSCs with PBDB-T modified anti-solvent processing leads to a high-efficiency close to 20%, and the devices show excellent stability, retaining about 90% of the initial power conversion efficiency after 150 d storage in dry air. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  5. Charged triblock copolymer self-assembly into charged micelles

    Science.gov (United States)

    Chen, Yingchao; Zhang, Ke; Zhu, Jiahua; Wooley, Karen; Pochan, Darrin; Department of Material Science; Engineering University of Delaware Team; Department of Chemistry Texas A&M University Collaboration

    2011-03-01

    Micelles were formed through the self-assembly of amphiphlic block copolymer poly(acrylic acid)-block-poly(methyl acrylate)-block-polystyrene (PAA-PMA-PS). ~Importantly, the polymer is complexed with diamine molecules in pure THF solution prior to water titration solvent processing-a critical aspect in the control of final micelle geometry. The addition of diamine triggers acid-base complexation ~between the carboxylic acid PAA side chains and amines. ~Remarkably uniform spheres were found to form close-packed patterns when forced into dried films and thin, solvated films when an excess of amine was used in the polymer assembly process. Surface properties and structural features of these hexagonal-packed spherical micelles with charged corona have been explored by various characterization methods including Transmission Electron Microscopy (TEM), cryogenic TEM, z-potential analysis and Dynamic Light Scattering. The forming mechanism for this pattern and morphology changes against external stimulate such as salt will be discussed.

  6. Charge transport in disordered organic host-guest systems: effects of carrier density and electric field

    NARCIS (Netherlands)

    Yimer, Y.Y.; Bobbert, P.A.; Coehoorn, R.

    2009-01-01

    We investigate charge transport in disordered organic host–guest systems with a bimodal Gaussian density of states. The energy difference between the peaks of the two Gaussians defines the trap depth. By solving the Pauli master equation for the hopping of charge carriers on a regular lattice we

  7. NONLINEAR ACCELERATOR LATTICES WITH ONE AND TWO ANALYTIC INVARIANTS

    International Nuclear Information System (INIS)

    Danilov, Viatcheslav V.

    2010-01-01

    Integrable systems appeared in physics long ago at the onset of classical dynamics with examples being Kepler s and other famous problems. Unfortunately, the majority of nonlinear problems turned out to be nonintegrable. In accelerator terms, any 2D nonlinear map produces a chaotic motion and a complex network of stable and unstable resonances with the unit probability. Nevertheless, in the proximity of an integrable system the full volume of such a chaotic network is small. Thus, the integrable nonlinear motion in accelerators has the potential to introduce a large betatron tune spread to suppress instabilities and to mitigate space charge effects with relatively small resonances and particle loss. To create such an accelerator lattice one has to find magnetic and electrtic field combinations leading to a stable integrable motion. This paper presents families of lattices with one invariant where bounded motion can be easily created in large volumes of the phase space. In addition, it presents 3 families of integrable nonlinear accelerator lattices, relizable with longitudinal-coordinate-dependent magnetic or electric fields with the stable nonlinear motion, which can be solved in terms of separable variables.

  8. Tunable spin-charge conversion through topological phase transitions in zigzag nanoribbons

    KAUST Repository

    Li, Hang

    2016-06-29

    We study spin-orbit torques and charge pumping in magnetic quasi-one-dimensional zigzag nanoribbons with a hexagonal lattice, in the presence of large intrinsic spin-orbit coupling. Such a system experiences a topological phase transition from a trivial band insulator to a quantum spin Hall insulator by tuning of either the magnetization direction or the intrinsic spin-orbit coupling. We find that the spin-charge conversion efficiency (i.e., spin-orbit torque and charge pumping) is dramatically enhanced at the topological transition, displaying a substantial angular anisotropy.

  9. Space charge and magnet error simulations for the SNS accumulator ring

    International Nuclear Information System (INIS)

    Beebe-Wang, J.; Fedotov, A.V.; Wei, J.; Machida, S.

    2000-01-01

    The effects of space charge forces and magnet errors in the beam of the Spallation Neutron Source (SNS) accumulator ring are investigated. In this paper, the focus is on the emittance growth and halo/tail formation in the beam due to space charge with and without magnet errors. The beam properties of different particle distributions resulting from various injection painting schemes are investigated. Different working points in the design of SNS accumulator ring lattice are compared. The simulations in close-to-resonance condition in the presence of space charge and magnet errors are presented. (author)

  10. Tunable spin-charge conversion through topological phase transitions in zigzag nanoribbons

    KAUST Repository

    Li, Hang; Manchon, Aurelien

    2016-01-01

    We study spin-orbit torques and charge pumping in magnetic quasi-one-dimensional zigzag nanoribbons with a hexagonal lattice, in the presence of large intrinsic spin-orbit coupling. Such a system experiences a topological phase transition from a trivial band insulator to a quantum spin Hall insulator by tuning of either the magnetization direction or the intrinsic spin-orbit coupling. We find that the spin-charge conversion efficiency (i.e., spin-orbit torque and charge pumping) is dramatically enhanced at the topological transition, displaying a substantial angular anisotropy.

  11. Spin-lattice relaxation of individual solid-state spins

    Science.gov (United States)

    Norambuena, A.; Muñoz, E.; Dinani, H. T.; Jarmola, A.; Maletinsky, P.; Budker, D.; Maze, J. R.

    2018-03-01

    Understanding the effect of vibrations on the relaxation process of individual spins is crucial for implementing nanosystems for quantum information and quantum metrology applications. In this work, we present a theoretical microscopic model to describe the spin-lattice relaxation of individual electronic spins associated to negatively charged nitrogen-vacancy centers in diamond, although our results can be extended to other spin-boson systems. Starting from a general spin-lattice interaction Hamiltonian, we provide a detailed description and solution of the quantum master equation of an electronic spin-one system coupled to a phononic bath in thermal equilibrium. Special attention is given to the dynamics of one-phonon processes below 1 K where our results agree with recent experimental findings and analytically describe the temperature and magnetic-field scaling. At higher temperatures, linear and second-order terms in the interaction Hamiltonian are considered and the temperature scaling is discussed for acoustic and quasilocalized phonons when appropriate. Our results, in addition to confirming a T5 temperature dependence of the longitudinal relaxation rate at higher temperatures, in agreement with experimental observations, provide a theoretical background for modeling the spin-lattice relaxation at a wide range of temperatures where different temperature scalings might be expected.

  12. Conformal field theories, representations and lattice constructions

    International Nuclear Information System (INIS)

    Dolan, L.; Montague, P.

    1996-01-01

    An account is given of the structure and representations of chiral bosonic meromorphic conformal field theories (CFT's), and, in particular, the conditions under which such a CFT may be extended by a representation to form a new theory. This general approach is illustrated by considering the untwisted and Z 2 -twisted theories, H(Λ) and H(Λ) respectively, which may be constructed from a suitable even Euclidean lattice Λ. Similarly, one may construct lattices Λ C and Lambda C by analogous constructions from a doubly-even binary code C. In the case when C is self-dual, the corresponding lattices are also. Similarly, H(Λ) and H(Λ) are self-dual if and only if Λ is. We show that H(Λ C ) has a natural triality structure, which induces an isomorphism H(Λ C )≡H(Λ C ) and also a triality structure on H(Λ C ). For C the Golay code, Λ C is the Leech lattice, and the triality on H(Λ C ) is the symmetry which extends the natural action of (an extension of) Conway's group on this theory to the Monster, so setting triality and Frenkel, Lepowsky and Meurman's construction of the natural Monster module in a more general context. The results also serve to shed some light on the classification of self-dual CFT's. We find that of the 48 theories H(Λ) and H(Λ) with central charge 24 that there are 39 distinct ones, and further that all 9 coincidences are accounted for by the isomorphism detailed above, induced by the existence of a doubly-even self-dual binary code. (orig.). With 8 figs., 2 tabs

  13. Polymer Conformations in Ionic Microgels in the Presence of Salt: Theoretical and Mesoscale Simulation Results

    Directory of Open Access Journals (Sweden)

    Hideki Kobayashi

    2017-01-01

    Full Text Available We investigate the conformational properties of polymers in ionic microgels in the presence of salt ions by molecular dynamics simulations and analytical theory. A microgel particle consists of coarse-grained linear polymers, which are tetra-functionally crosslinked. Counterions and salt ions are taken into account explicitly, and charge-charge interactions are described by the Coulomb potential. By varying the charge interaction strength and salt concentration, we characterize the swelling of the polyelectrolytes and the charge distribution. In particular, we determine the amount of trapped mobile charges inside the microgel and the Debye screening length. Moreover, we analyze the polymer extension theoretically in terms of the tension blob model taking into account counterions and salt ions implicitly by the Debye–Hückel model. Our studies reveal a strong dependence of the amount of ions absorbed in the interior of the microgel on the electrostatic interaction strength, which is related to the degree of the gel swelling. This implies a dependence of the inverse Debye screening length κ on the ion concentration; we find a power-law increase of κ with the Coulomb interaction strength with the exponent 3 / 5 for a salt-free microgel and an exponent 1 / 2 for moderate salt concentrations. Additionally, the radial dependence of polymer conformations and ion distributions is addressed.

  14. Critical slowing down and error analysis in lattice QCD simulations

    Energy Technology Data Exchange (ETDEWEB)

    Schaefer, Stefan [Humboldt-Universitaet, Berlin (Germany). Inst. fuer Physik; Sommer, Rainer; Virotta, Francesco [Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany). John von Neumann-Inst. fuer Computing NIC

    2010-09-15

    We study the critical slowing down towards the continuum limit of lattice QCD simulations with Hybrid Monte Carlo type algorithms. In particular for the squared topological charge we find it to be very severe with an effective dynamical critical exponent of about 5 in pure gauge theory. We also consider Wilson loops which we can demonstrate to decouple from the modes which slow down the topological charge. Quenched observables are studied and a comparison to simulations of full QCD is made. In order to deal with the slow modes in the simulation, we propose a method to incorporate the information from slow observables into the error analysis of physical observables and arrive at safer error estimates. (orig.)

  15. Critical slowing down and error analysis in lattice QCD simulations

    International Nuclear Information System (INIS)

    Schaefer, Stefan; Sommer, Rainer; Virotta, Francesco

    2010-09-01

    We study the critical slowing down towards the continuum limit of lattice QCD simulations with Hybrid Monte Carlo type algorithms. In particular for the squared topological charge we find it to be very severe with an effective dynamical critical exponent of about 5 in pure gauge theory. We also consider Wilson loops which we can demonstrate to decouple from the modes which slow down the topological charge. Quenched observables are studied and a comparison to simulations of full QCD is made. In order to deal with the slow modes in the simulation, we propose a method to incorporate the information from slow observables into the error analysis of physical observables and arrive at safer error estimates. (orig.)

  16. Anyonic order parameters for discrete gauge theories on the lattice

    International Nuclear Information System (INIS)

    Bais, F.A.; Romers, J.C.

    2009-01-01

    We present a new family of gauge invariant non-local order parameters Δ α A for (non-abelian) discrete gauge theories on a Euclidean lattice, which are in one-to-one correspondence with the excitation spectrum that follows from the representation theory of the quantum double D(H) of the finite group H. These combine magnetic flux-sector labeled by a conjugacy class with an electric representation of the centralizer subgroup that commutes with the flux. In particular, cases like the trivial class for magnetic flux, or the trivial irrep for electric charge, these order parameters reduce to the familiar Wilson and the 't Hooft operators, respectively. It is pointed out that these novel operators are crucial for probing the phase structure of a class of discrete lattice models we define, using Monte Carlo simulations.

  17. Mixed Domains Enhance Charge Generation and Extraction in Bulk-Heterojunction Solar Cells with Small-Molecule Donors

    KAUST Repository

    Alqahtani, Obaid; Babics, Maxime; Gorenflot, Julien; Savikhin, Victoria; Ferron, Thomas; Balawi, Ahmed H.; Paulke, Andreas; Kan, Zhipeng; Pope, Michael; Clulow, Andrew J.; Wolf, Jannic Sebastian; Burn, Paul L.; Gentle, Ian R.; Neher, Dieter; Toney, Michael F.; Laquai, Fré dé ric; Beaujuge, Pierre; Collins, Brian A.

    2018-01-01

    The interplay between nanomorphology and efficiency of polymer-fullerene bulk-heterojunction (BHJ) solar cells has been the subject of intense research, but the generality of these concepts for small-molecule (SM) BHJs remains unclear. Here, the relation between performance; charge generation, recombination, and extraction dynamics; and nanomorphology achievable with two SM donors benzo[1,2-b:4,5-b]dithiophene-pyrido[3,4-b]-pyrazine BDT(PPTh), namely SM1 and SM2, differing by their side-chains, are examined as a function of solution additive composition. The results show that the additive 1,8-diiodooctane acts as a plasticizer in the blends, increases domain size, and promotes ordering/crystallinity. Surprisingly, the system with high domain purity (SM1) exhibits both poor exciton harvesting and severe charge trapping, alleviated only slightly with increased crystallinity. In contrast, the system consisting of mixed domains and lower crystallinity (SM2) shows both excellent exciton harvesting and low charge recombination losses. Importantly, the onset of large, pure crystallites in the latter (SM2) system reduces efficiency, pointing to possible differences in the ideal morphologies for SM-based BHJ solar cells compared with polymer-fullerene devices. In polymer-based systems, tie chains between pure polymer crystals establish a continuous charge transport network, whereas SM-based active layers may in some cases require mixed domains that enable both aggregation and charge percolation to the electrodes.

  18. Mixed Domains Enhance Charge Generation and Extraction in Bulk-Heterojunction Solar Cells with Small-Molecule Donors

    KAUST Repository

    Alqahtani, Obaid

    2018-03-25

    The interplay between nanomorphology and efficiency of polymer-fullerene bulk-heterojunction (BHJ) solar cells has been the subject of intense research, but the generality of these concepts for small-molecule (SM) BHJs remains unclear. Here, the relation between performance; charge generation, recombination, and extraction dynamics; and nanomorphology achievable with two SM donors benzo[1,2-b:4,5-b]dithiophene-pyrido[3,4-b]-pyrazine BDT(PPTh), namely SM1 and SM2, differing by their side-chains, are examined as a function of solution additive composition. The results show that the additive 1,8-diiodooctane acts as a plasticizer in the blends, increases domain size, and promotes ordering/crystallinity. Surprisingly, the system with high domain purity (SM1) exhibits both poor exciton harvesting and severe charge trapping, alleviated only slightly with increased crystallinity. In contrast, the system consisting of mixed domains and lower crystallinity (SM2) shows both excellent exciton harvesting and low charge recombination losses. Importantly, the onset of large, pure crystallites in the latter (SM2) system reduces efficiency, pointing to possible differences in the ideal morphologies for SM-based BHJ solar cells compared with polymer-fullerene devices. In polymer-based systems, tie chains between pure polymer crystals establish a continuous charge transport network, whereas SM-based active layers may in some cases require mixed domains that enable both aggregation and charge percolation to the electrodes.

  19. Properties of the quark gluon plasma from lattice QCD

    International Nuclear Information System (INIS)

    Mages, Simon Wolfgang

    2015-01-01

    Quantum Chromodynamics (QCD) is the theory of the strong interaction, the theory of the interaction between the constituents of composite elementary particles (hadrons). In the low energy regime of the theory, standard methods of theoretical physics like perturbative approaches break down due to a large value of the coupling constant. However, this is the region of most interest, where the degrees of freedom of QCD, the color charges, form color-neutral composite elementary particles, like protons and neutrons. Also the transition to more energetic states of matter like the quark gluon plasma (QGP), is difficult to investigate with perturbative approaches. A QGP is a state of strongly interacting matter, which existed shortly after the Big Bang and can be created with heavy ion collisions for example at the LHC at CERN. In a QGP the color charges of QCD are deconfined. This thesis explores ways how to use the non-perturbative approach of lattice QCD to determine properties of the QGP. It focuses mostly on observables which are derived from the energy momentum tensor, like two point correlation functions. In principle these contain information on low energy properties of the QGP like the shear and bulk viscosity and other transport coefficients. The thesis describes the lattice QCD simulations which are necessary to measure the correlation functions and proposes new methods to extract these low energy properties. The thesis also tries to make contact to another non-perturbative approach which is Improved Holographic QCD. The aim of this approach is to use the Anti-de Sitter/Conformal Field Theory (AdS/CFT) correspondence to make statements about QCD with calculations of a five dimensional theory of gravity. This thesis contributes to that work by constraining the parameters of the model action by comparing the predictions with those of measurements with lattice QCD.

  20. The scaling dimension of low lying Dirac eigenmodes and of the topological charge density

    CERN Document Server

    Aubin, C.; Gottlieb, Steven; Gregory, E.B.; Heller, Urs M.; Hetrick, J.E.; Osborn, J.; Sugar, R.; Toussaint, D.; de Forcrand, Ph.; Jahn, Oliver

    2005-01-01

    As a quantitative measure of localization, the inverse participation ratio of low lying Dirac eigenmodes and topological charge density is calculated on quenched lattices over a wide range of lattice spacings and volumes. Since different topological objects (instantons, vortices, monopoles, and artifacts) have different co-dimension, scaling analysis provides information on the amount of each present and their correlation with the localization of low lying eigenmodes.